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You searched for subject:(Kohn Sham). Showing records 1 – 20 of 20 total matches.

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University of Minnesota

1. Duanmu, Kaining. Kohn-Sham Density Functional Theory: Application to Metal Clusters and Nanoparticles.

Degree: PhD, Chemistry, 2016, University of Minnesota

 Metal clusters and nanoparticles are important in chemistry and materials science because of their unique properties that are different from those of bulk materials. The… (more)

Subjects/Keywords: Catalysis; Charge model; Kohn-Sham density functional theory; Metal cluster

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APA (6th Edition):

Duanmu, K. (2016). Kohn-Sham Density Functional Theory: Application to Metal Clusters and Nanoparticles. (Doctoral Dissertation). University of Minnesota. Retrieved from http://hdl.handle.net/11299/183380

Chicago Manual of Style (16th Edition):

Duanmu, Kaining. “Kohn-Sham Density Functional Theory: Application to Metal Clusters and Nanoparticles.” 2016. Doctoral Dissertation, University of Minnesota. Accessed October 18, 2019. http://hdl.handle.net/11299/183380.

MLA Handbook (7th Edition):

Duanmu, Kaining. “Kohn-Sham Density Functional Theory: Application to Metal Clusters and Nanoparticles.” 2016. Web. 18 Oct 2019.

Vancouver:

Duanmu K. Kohn-Sham Density Functional Theory: Application to Metal Clusters and Nanoparticles. [Internet] [Doctoral dissertation]. University of Minnesota; 2016. [cited 2019 Oct 18]. Available from: http://hdl.handle.net/11299/183380.

Council of Science Editors:

Duanmu K. Kohn-Sham Density Functional Theory: Application to Metal Clusters and Nanoparticles. [Doctoral Dissertation]. University of Minnesota; 2016. Available from: http://hdl.handle.net/11299/183380

2. Reis, Adriane da Silva. Estudo das propriedades eletrônicas da polianilina por cálculos de primeiros princípios.

Degree: 2016, Universidade Federal do Amazonas

Durante muito tempo, acreditou-se que os polímeros eram materiais que não pos-suíam quaisquer propriedades condutoras. Contudo, diversas pesquisas realizadas ao longo dos anos, resultaram no… (more)

Subjects/Keywords: Polianilina; Polímeros condutores intrínsecos; Teoremas de Hohenberg-Kohn; Equações de Kohn-Sham; CIÊNCIAS EXATAS E DA TERRA: FÍSICA

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APA (6th Edition):

Reis, A. d. S. (2016). Estudo das propriedades eletrônicas da polianilina por cálculos de primeiros princípios. (Masters Thesis). Universidade Federal do Amazonas. Retrieved from http://tede.ufam.edu.br/handle/tede/5585

Chicago Manual of Style (16th Edition):

Reis, Adriane da Silva. “Estudo das propriedades eletrônicas da polianilina por cálculos de primeiros princípios.” 2016. Masters Thesis, Universidade Federal do Amazonas. Accessed October 18, 2019. http://tede.ufam.edu.br/handle/tede/5585.

MLA Handbook (7th Edition):

Reis, Adriane da Silva. “Estudo das propriedades eletrônicas da polianilina por cálculos de primeiros princípios.” 2016. Web. 18 Oct 2019.

Vancouver:

Reis AdS. Estudo das propriedades eletrônicas da polianilina por cálculos de primeiros princípios. [Internet] [Masters thesis]. Universidade Federal do Amazonas; 2016. [cited 2019 Oct 18]. Available from: http://tede.ufam.edu.br/handle/tede/5585.

Council of Science Editors:

Reis AdS. Estudo das propriedades eletrônicas da polianilina por cálculos de primeiros princípios. [Masters Thesis]. Universidade Federal do Amazonas; 2016. Available from: http://tede.ufam.edu.br/handle/tede/5585

3. Anantharaman, Arnaud. Analyse mathématique de quelques modèles en calcul de structures électroniques et homogénéisation : Mathematical analysis of some models in electronic structure calculations and homogenization.

Degree: Docteur es, Mathématiques appliquées et applications des mathématiques, 2010, Université Paris-Est

Cette thèse comporte deux volets distincts. Le premier, qui fait l'objet du chapitre 2, porte sur les modèles mathématiques en calcul de structures électroniques, et… (more)

Subjects/Keywords: Equations aux dérivées partielles; Modèles de Kohn-Sham; Homogénéisation; Matériaux aléatoires; Chimie quantique; Partial differential equations; Kohn-Sham models; Homogenization; Random materials; Quantum chemistry

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APA (6th Edition):

Anantharaman, A. (2010). Analyse mathématique de quelques modèles en calcul de structures électroniques et homogénéisation : Mathematical analysis of some models in electronic structure calculations and homogenization. (Doctoral Dissertation). Université Paris-Est. Retrieved from http://www.theses.fr/2010PEST1002

Chicago Manual of Style (16th Edition):

Anantharaman, Arnaud. “Analyse mathématique de quelques modèles en calcul de structures électroniques et homogénéisation : Mathematical analysis of some models in electronic structure calculations and homogenization.” 2010. Doctoral Dissertation, Université Paris-Est. Accessed October 18, 2019. http://www.theses.fr/2010PEST1002.

MLA Handbook (7th Edition):

Anantharaman, Arnaud. “Analyse mathématique de quelques modèles en calcul de structures électroniques et homogénéisation : Mathematical analysis of some models in electronic structure calculations and homogenization.” 2010. Web. 18 Oct 2019.

Vancouver:

Anantharaman A. Analyse mathématique de quelques modèles en calcul de structures électroniques et homogénéisation : Mathematical analysis of some models in electronic structure calculations and homogenization. [Internet] [Doctoral dissertation]. Université Paris-Est; 2010. [cited 2019 Oct 18]. Available from: http://www.theses.fr/2010PEST1002.

Council of Science Editors:

Anantharaman A. Analyse mathématique de quelques modèles en calcul de structures électroniques et homogénéisation : Mathematical analysis of some models in electronic structure calculations and homogenization. [Doctoral Dissertation]. Université Paris-Est; 2010. Available from: http://www.theses.fr/2010PEST1002


NSYSU

4. Chang, Hua-rong. First-principles studies of atomic structures and electronic properties of Bi ultrathin films on Si(111) and Ge(111).

Degree: Master, Physics, 2013, NSYSU

 The atomic and electronic structures of ultrathin bismuth films on Si(111) and Ge(111) surface were investigated using first-principles calculations at Bi coverages ranging from 1/3… (more)

Subjects/Keywords: Kohn-Sham; Ge(111); Si(111); topological insulator; first-principles; ultrathin bismuth films; Chern number

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APA (6th Edition):

Chang, H. (2013). First-principles studies of atomic structures and electronic properties of Bi ultrathin films on Si(111) and Ge(111). (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0623113-160745

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Chang, Hua-rong. “First-principles studies of atomic structures and electronic properties of Bi ultrathin films on Si(111) and Ge(111).” 2013. Thesis, NSYSU. Accessed October 18, 2019. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0623113-160745.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Chang, Hua-rong. “First-principles studies of atomic structures and electronic properties of Bi ultrathin films on Si(111) and Ge(111).” 2013. Web. 18 Oct 2019.

Vancouver:

Chang H. First-principles studies of atomic structures and electronic properties of Bi ultrathin films on Si(111) and Ge(111). [Internet] [Thesis]. NSYSU; 2013. [cited 2019 Oct 18]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0623113-160745.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Chang H. First-principles studies of atomic structures and electronic properties of Bi ultrathin films on Si(111) and Ge(111). [Thesis]. NSYSU; 2013. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0623113-160745

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


Kansas State University

5. Senanayake, Ravithree Dhaneeka. Electron-nuclear dynamics in noble metal nanoparticles.

Degree: PhD, Department of Chemistry, 2018, Kansas State University

 Thiolate-protected noble metal nanoparticles (~2 nm size) are efficient solar photon harvesters, as they favorably absorb within the visible region. Clear mechanistic insights regarding the… (more)

Subjects/Keywords: Gold and silver nanoparticles; Excited state dynamics; Nonadiabatic; Nonradiative dynamics; Time-dependent Kohn Sham description

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APA (6th Edition):

Senanayake, R. D. (2018). Electron-nuclear dynamics in noble metal nanoparticles. (Doctoral Dissertation). Kansas State University. Retrieved from http://hdl.handle.net/2097/38809

Chicago Manual of Style (16th Edition):

Senanayake, Ravithree Dhaneeka. “Electron-nuclear dynamics in noble metal nanoparticles.” 2018. Doctoral Dissertation, Kansas State University. Accessed October 18, 2019. http://hdl.handle.net/2097/38809.

MLA Handbook (7th Edition):

Senanayake, Ravithree Dhaneeka. “Electron-nuclear dynamics in noble metal nanoparticles.” 2018. Web. 18 Oct 2019.

Vancouver:

Senanayake RD. Electron-nuclear dynamics in noble metal nanoparticles. [Internet] [Doctoral dissertation]. Kansas State University; 2018. [cited 2019 Oct 18]. Available from: http://hdl.handle.net/2097/38809.

Council of Science Editors:

Senanayake RD. Electron-nuclear dynamics in noble metal nanoparticles. [Doctoral Dissertation]. Kansas State University; 2018. Available from: http://hdl.handle.net/2097/38809


University of Texas – Austin

6. Lena, Charles Manuel. Scalable electronic structure methods to solve the Kohn-Sham equation.

Degree: PhD, Chemical Engineering, 2018, University of Texas – Austin

 From the single hydrogen to proteins in the hundreds of thousands of kilodaltons, scientists can use the electronic structure of interacting atoms to predict their… (more)

Subjects/Keywords: Kohn-Sham equations; Density functional theory; High performance computing; Massively parallel computing; Electronic structure problem

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APA (6th Edition):

Lena, C. M. (2018). Scalable electronic structure methods to solve the Kohn-Sham equation. (Doctoral Dissertation). University of Texas – Austin. Retrieved from http://hdl.handle.net/2152/63299

Chicago Manual of Style (16th Edition):

Lena, Charles Manuel. “Scalable electronic structure methods to solve the Kohn-Sham equation.” 2018. Doctoral Dissertation, University of Texas – Austin. Accessed October 18, 2019. http://hdl.handle.net/2152/63299.

MLA Handbook (7th Edition):

Lena, Charles Manuel. “Scalable electronic structure methods to solve the Kohn-Sham equation.” 2018. Web. 18 Oct 2019.

Vancouver:

Lena CM. Scalable electronic structure methods to solve the Kohn-Sham equation. [Internet] [Doctoral dissertation]. University of Texas – Austin; 2018. [cited 2019 Oct 18]. Available from: http://hdl.handle.net/2152/63299.

Council of Science Editors:

Lena CM. Scalable electronic structure methods to solve the Kohn-Sham equation. [Doctoral Dissertation]. University of Texas – Austin; 2018. Available from: http://hdl.handle.net/2152/63299


University of Texas – Austin

7. Schofield, Grady Lynn. Computing accurate solutions to the Kohn-Sham problem quickly in real space.

Degree: PhD, Computational and Applied Mathematics, 2014, University of Texas – Austin

 Matter on a length scale comparable to that of a chemical bond is governed by the theory of quantum mechanics, but quantum mechanics is a… (more)

Subjects/Keywords: Hermitian eigenproblem; Kohn-Sham equation; Density functional theory; Quantum forces; Spectrum slicing; Real-space; Pseudopotential

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APA (6th Edition):

Schofield, G. L. (2014). Computing accurate solutions to the Kohn-Sham problem quickly in real space. (Doctoral Dissertation). University of Texas – Austin. Retrieved from http://hdl.handle.net/2152/25983

Chicago Manual of Style (16th Edition):

Schofield, Grady Lynn. “Computing accurate solutions to the Kohn-Sham problem quickly in real space.” 2014. Doctoral Dissertation, University of Texas – Austin. Accessed October 18, 2019. http://hdl.handle.net/2152/25983.

MLA Handbook (7th Edition):

Schofield, Grady Lynn. “Computing accurate solutions to the Kohn-Sham problem quickly in real space.” 2014. Web. 18 Oct 2019.

Vancouver:

Schofield GL. Computing accurate solutions to the Kohn-Sham problem quickly in real space. [Internet] [Doctoral dissertation]. University of Texas – Austin; 2014. [cited 2019 Oct 18]. Available from: http://hdl.handle.net/2152/25983.

Council of Science Editors:

Schofield GL. Computing accurate solutions to the Kohn-Sham problem quickly in real space. [Doctoral Dissertation]. University of Texas – Austin; 2014. Available from: http://hdl.handle.net/2152/25983


NSYSU

8. Liu, Yu-Tzu. First-Principles Studies of 2D Topological Insulators on Semiconducting Substrates.

Degree: Master, Physics, 2013, NSYSU

 Recent studies have shown that the single Bi and Sb bilayers are two dimensional topological insulators (2D TIs) under strains. In this study, electronic structures… (more)

Subjects/Keywords: Bi(111); Sb(111); single bilayer; first-principles calculations; antimony; hexagonal-BN; bismuth; Topological Insulator; Kohn-Sham; nontrivial state

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APA (6th Edition):

Liu, Y. (2013). First-Principles Studies of 2D Topological Insulators on Semiconducting Substrates. (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0623113-160845

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Liu, Yu-Tzu. “First-Principles Studies of 2D Topological Insulators on Semiconducting Substrates.” 2013. Thesis, NSYSU. Accessed October 18, 2019. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0623113-160845.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Liu, Yu-Tzu. “First-Principles Studies of 2D Topological Insulators on Semiconducting Substrates.” 2013. Web. 18 Oct 2019.

Vancouver:

Liu Y. First-Principles Studies of 2D Topological Insulators on Semiconducting Substrates. [Internet] [Thesis]. NSYSU; 2013. [cited 2019 Oct 18]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0623113-160845.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Liu Y. First-Principles Studies of 2D Topological Insulators on Semiconducting Substrates. [Thesis]. NSYSU; 2013. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0623113-160845

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Western Ontario

9. Zhao, Hanqing. Integration of orbital-dependent exchange-correlation potentials.

Degree: 2017, University of Western Ontario

 In density-functional theory, one can approximate either the exchange-correlation energy functional or the corresponding Kohn – Sham effective potential, which is then converted into an energy… (more)

Subjects/Keywords: density-functional theory; exchange-correlation functional; Kohn-Sham potential; line integral; orbital-dependent functionals; functional derivative; Physical Chemistry

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APA (6th Edition):

Zhao, H. (2017). Integration of orbital-dependent exchange-correlation potentials. (Thesis). University of Western Ontario. Retrieved from https://ir.lib.uwo.ca/etd/4414

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Zhao, Hanqing. “Integration of orbital-dependent exchange-correlation potentials.” 2017. Thesis, University of Western Ontario. Accessed October 18, 2019. https://ir.lib.uwo.ca/etd/4414.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Zhao, Hanqing. “Integration of orbital-dependent exchange-correlation potentials.” 2017. Web. 18 Oct 2019.

Vancouver:

Zhao H. Integration of orbital-dependent exchange-correlation potentials. [Internet] [Thesis]. University of Western Ontario; 2017. [cited 2019 Oct 18]. Available from: https://ir.lib.uwo.ca/etd/4414.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Zhao H. Integration of orbital-dependent exchange-correlation potentials. [Thesis]. University of Western Ontario; 2017. Available from: https://ir.lib.uwo.ca/etd/4414

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Illinois – Chicago

10. Kannan, Raguraman. Finite Element Framework for Nanomechanics and Electronic Structure Calculations of Semiconductors.

Degree: 2012, University of Illinois – Chicago

 The thesis presents a variational computational framework for nanomechanics and electronic structure calculations of semiconductors. In order to predict the coupled mechanical and electronic properties… (more)

Subjects/Keywords: Nanomechanics; Multiscale Formulation; Finite element; Electronic Band Structure; Kohn-Sham Equations; Schrodinger Wave Equation; B-Splines and NURBS; Self-consistent Solution

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APA (6th Edition):

Kannan, R. (2012). Finite Element Framework for Nanomechanics and Electronic Structure Calculations of Semiconductors. (Thesis). University of Illinois – Chicago. Retrieved from http://hdl.handle.net/10027/8911

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Kannan, Raguraman. “Finite Element Framework for Nanomechanics and Electronic Structure Calculations of Semiconductors.” 2012. Thesis, University of Illinois – Chicago. Accessed October 18, 2019. http://hdl.handle.net/10027/8911.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Kannan, Raguraman. “Finite Element Framework for Nanomechanics and Electronic Structure Calculations of Semiconductors.” 2012. Web. 18 Oct 2019.

Vancouver:

Kannan R. Finite Element Framework for Nanomechanics and Electronic Structure Calculations of Semiconductors. [Internet] [Thesis]. University of Illinois – Chicago; 2012. [cited 2019 Oct 18]. Available from: http://hdl.handle.net/10027/8911.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Kannan R. Finite Element Framework for Nanomechanics and Electronic Structure Calculations of Semiconductors. [Thesis]. University of Illinois – Chicago; 2012. Available from: http://hdl.handle.net/10027/8911

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Minnesota

11. Banerjee, Amartya Sankar. Density functional methods for objective structures: theory and simulation schemes.

Degree: PhD, Aerospace Engineering and Mechanics, 2013, University of Minnesota

 Objective structures are atomic/molecular configurations which generalize the notion of crystals and are such that all the constituent atoms/molecules of the structure see the same… (more)

Subjects/Keywords: Abstract harmonic analysis; Computational efficiency; Kohn Sham density functional theory; Objective structures; Spectral scheme; Symmetry adaptation; Aerospace engineering and mechanics

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APA (6th Edition):

Banerjee, A. S. (2013). Density functional methods for objective structures: theory and simulation schemes. (Doctoral Dissertation). University of Minnesota. Retrieved from http://hdl.handle.net/11299/170658

Chicago Manual of Style (16th Edition):

Banerjee, Amartya Sankar. “Density functional methods for objective structures: theory and simulation schemes.” 2013. Doctoral Dissertation, University of Minnesota. Accessed October 18, 2019. http://hdl.handle.net/11299/170658.

MLA Handbook (7th Edition):

Banerjee, Amartya Sankar. “Density functional methods for objective structures: theory and simulation schemes.” 2013. Web. 18 Oct 2019.

Vancouver:

Banerjee AS. Density functional methods for objective structures: theory and simulation schemes. [Internet] [Doctoral dissertation]. University of Minnesota; 2013. [cited 2019 Oct 18]. Available from: http://hdl.handle.net/11299/170658.

Council of Science Editors:

Banerjee AS. Density functional methods for objective structures: theory and simulation schemes. [Doctoral Dissertation]. University of Minnesota; 2013. Available from: http://hdl.handle.net/11299/170658

12. Θεοφίλου, Ίρις. Παραγωγή κυματοσυναρτήσεων με συγκεκριμένο σπιν S από την προσέγγιση μη περιορισμένης Hartree-Fock (UHF) με ενέργεια μικρότερη από την UHF.

Degree: 2012, National Technical University of Athens (NTUA); Εθνικό Μετσόβιο Πολυτεχνείο (ΕΜΠ)

 The exact solution of Schrödinger's equation, which is the fundamental equation of quantum mechanics is not possible for many particle systems and therefore the development… (more)

Subjects/Keywords: Μη περιορισμένη "Hartree-Fock"; Μόλυνση του σπιν; Ιδιοκαταστάσεις του ολικού σπιν; Ενέργεια βασικής κατάστασης; Ορίζουσες "Slater"; Μη περιορισμένη "Kohn - Sham"; Μόρια; Πολυηλεκτρονικά σύστηματα; Unrestricted_Hartree - Fock; Spin contamination; Spin eigenstates; Ground state energy; Slater determinants; Unrestricted Kohn -Sham; Moleclues; Many electron systems

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APA (6th Edition):

Θεοφίλου, . . (2012). Παραγωγή κυματοσυναρτήσεων με συγκεκριμένο σπιν S από την προσέγγιση μη περιορισμένης Hartree-Fock (UHF) με ενέργεια μικρότερη από την UHF. (Thesis). National Technical University of Athens (NTUA); Εθνικό Μετσόβιο Πολυτεχνείο (ΕΜΠ). Retrieved from http://hdl.handle.net/10442/hedi/28034

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Θεοφίλου, Ίρις. “Παραγωγή κυματοσυναρτήσεων με συγκεκριμένο σπιν S από την προσέγγιση μη περιορισμένης Hartree-Fock (UHF) με ενέργεια μικρότερη από την UHF.” 2012. Thesis, National Technical University of Athens (NTUA); Εθνικό Μετσόβιο Πολυτεχνείο (ΕΜΠ). Accessed October 18, 2019. http://hdl.handle.net/10442/hedi/28034.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Θεοφίλου, Ίρις. “Παραγωγή κυματοσυναρτήσεων με συγκεκριμένο σπιν S από την προσέγγιση μη περιορισμένης Hartree-Fock (UHF) με ενέργεια μικρότερη από την UHF.” 2012. Web. 18 Oct 2019.

Vancouver:

Θεοφίλου . Παραγωγή κυματοσυναρτήσεων με συγκεκριμένο σπιν S από την προσέγγιση μη περιορισμένης Hartree-Fock (UHF) με ενέργεια μικρότερη από την UHF. [Internet] [Thesis]. National Technical University of Athens (NTUA); Εθνικό Μετσόβιο Πολυτεχνείο (ΕΜΠ); 2012. [cited 2019 Oct 18]. Available from: http://hdl.handle.net/10442/hedi/28034.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Θεοφίλου . Παραγωγή κυματοσυναρτήσεων με συγκεκριμένο σπιν S από την προσέγγιση μη περιορισμένης Hartree-Fock (UHF) με ενέργεια μικρότερη από την UHF. [Thesis]. National Technical University of Athens (NTUA); Εθνικό Μετσόβιο Πολυτεχνείο (ΕΜΠ); 2012. Available from: http://hdl.handle.net/10442/hedi/28034

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

13. Dusson, Geneviève. Estimation d'erreur pour des problèmes aux valeurs propres linéaires et non-linéaires issus du calcul de structure électronique : Error estimation for linear and nonlinear eigenvalue problems arising from electronic structure calculation.

Degree: Docteur es, Mathématiques appliquées, 2017, Université Pierre et Marie Curie – Paris VI

L'objectif de cette thèse est de fournir des bornes d'erreur pour des problèmes aux valeurs propres linéaires et non linéaires issus du calcul de structure… (more)

Subjects/Keywords: Mathématiques; Chimie quantique; Estimation d'erreur à posteriori; Problèmes aux valeurs propres; Modèle de Kohn-Sham; Équation de Gross-Pitaevskii; Mathematics; Quantum chemistry; Plane waves; Eigenvalue problems; Finite elements; 519.2

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APA (6th Edition):

Dusson, G. (2017). Estimation d'erreur pour des problèmes aux valeurs propres linéaires et non-linéaires issus du calcul de structure électronique : Error estimation for linear and nonlinear eigenvalue problems arising from electronic structure calculation. (Doctoral Dissertation). Université Pierre et Marie Curie – Paris VI. Retrieved from http://www.theses.fr/2017PA066238

Chicago Manual of Style (16th Edition):

Dusson, Geneviève. “Estimation d'erreur pour des problèmes aux valeurs propres linéaires et non-linéaires issus du calcul de structure électronique : Error estimation for linear and nonlinear eigenvalue problems arising from electronic structure calculation.” 2017. Doctoral Dissertation, Université Pierre et Marie Curie – Paris VI. Accessed October 18, 2019. http://www.theses.fr/2017PA066238.

MLA Handbook (7th Edition):

Dusson, Geneviève. “Estimation d'erreur pour des problèmes aux valeurs propres linéaires et non-linéaires issus du calcul de structure électronique : Error estimation for linear and nonlinear eigenvalue problems arising from electronic structure calculation.” 2017. Web. 18 Oct 2019.

Vancouver:

Dusson G. Estimation d'erreur pour des problèmes aux valeurs propres linéaires et non-linéaires issus du calcul de structure électronique : Error estimation for linear and nonlinear eigenvalue problems arising from electronic structure calculation. [Internet] [Doctoral dissertation]. Université Pierre et Marie Curie – Paris VI; 2017. [cited 2019 Oct 18]. Available from: http://www.theses.fr/2017PA066238.

Council of Science Editors:

Dusson G. Estimation d'erreur pour des problèmes aux valeurs propres linéaires et non-linéaires issus du calcul de structure électronique : Error estimation for linear and nonlinear eigenvalue problems arising from electronic structure calculation. [Doctoral Dissertation]. Université Pierre et Marie Curie – Paris VI; 2017. Available from: http://www.theses.fr/2017PA066238

14. Sancho-Garcia, Juan-Carlos. La teoría del funcional densidad y las ecuaciones variacionales de Kohn-Sham: aportación de nuevos aspectos sobre sus posibilidades y limitaciones.

Degree: 2018, Universidad de Alicante

Subjects/Keywords: Teoría del funcional densidad; Química cuántica; Teoría Coupled-Cluster; Cálculos de alta precisión; Correlación electrónica; Modelo Kohn-Sham; Química Física

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Sancho-Garcia, J. (2018). La teoría del funcional densidad y las ecuaciones variacionales de Kohn-Sham: aportación de nuevos aspectos sobre sus posibilidades y limitaciones. (Thesis). Universidad de Alicante. Retrieved from http://hdl.handle.net/10045/9918

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Sancho-Garcia, Juan-Carlos. “La teoría del funcional densidad y las ecuaciones variacionales de Kohn-Sham: aportación de nuevos aspectos sobre sus posibilidades y limitaciones.” 2018. Thesis, Universidad de Alicante. Accessed October 18, 2019. http://hdl.handle.net/10045/9918.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Sancho-Garcia, Juan-Carlos. “La teoría del funcional densidad y las ecuaciones variacionales de Kohn-Sham: aportación de nuevos aspectos sobre sus posibilidades y limitaciones.” 2018. Web. 18 Oct 2019.

Vancouver:

Sancho-Garcia J. La teoría del funcional densidad y las ecuaciones variacionales de Kohn-Sham: aportación de nuevos aspectos sobre sus posibilidades y limitaciones. [Internet] [Thesis]. Universidad de Alicante; 2018. [cited 2019 Oct 18]. Available from: http://hdl.handle.net/10045/9918.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Sancho-Garcia J. La teoría del funcional densidad y las ecuaciones variacionales de Kohn-Sham: aportación de nuevos aspectos sobre sus posibilidades y limitaciones. [Thesis]. Universidad de Alicante; 2018. Available from: http://hdl.handle.net/10045/9918

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


The Ohio State University

15. Bhattacharyya, Anirban. Application of effective field theory to density functional theory for finite systems.

Degree: PhD, Physics, 2005, The Ohio State University

 Density functional theory (DFT) is a tool of many-body physics whose popularity has grown over the years, primarily because it provides a useful balance between… (more)

Subjects/Keywords: Physics, Nuclear; Density functional theory; Effective field theory; Effective action; Skyrme functional; Kohn-Sham theory; Semi-classical expansion

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Bhattacharyya, A. (2005). Application of effective field theory to density functional theory for finite systems. (Doctoral Dissertation). The Ohio State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=osu1124116299

Chicago Manual of Style (16th Edition):

Bhattacharyya, Anirban. “Application of effective field theory to density functional theory for finite systems.” 2005. Doctoral Dissertation, The Ohio State University. Accessed October 18, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1124116299.

MLA Handbook (7th Edition):

Bhattacharyya, Anirban. “Application of effective field theory to density functional theory for finite systems.” 2005. Web. 18 Oct 2019.

Vancouver:

Bhattacharyya A. Application of effective field theory to density functional theory for finite systems. [Internet] [Doctoral dissertation]. The Ohio State University; 2005. [cited 2019 Oct 18]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1124116299.

Council of Science Editors:

Bhattacharyya A. Application of effective field theory to density functional theory for finite systems. [Doctoral Dissertation]. The Ohio State University; 2005. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1124116299


NSYSU

16. Hsieh, Yun-Yi. Geometries and stabilities of Ag-doped Sin (n=1-16) clusters: a first-principles study.

Degree: Master, Physics, 2008, NSYSU

 The structures of AgSin (n = 1 â 16) clusters are investigated using first-principles calculations. Our studies suggest that AgSin clusters with n = 7,… (more)

Subjects/Keywords: orbital; dope; Si; LUMO; isomer; geometry; stability; Hohenberg; doping; atomic; Vasp; DFT; doped; energetic; first-principles; density functional; cluster; structure; silver; Ag; silicon; HOMO; Electron; material; properties; charge; pseudopotential; correlation; Kohn-Sham

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Hsieh, Y. (2008). Geometries and stabilities of Ag-doped Sin (n=1-16) clusters: a first-principles study. (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0701108-182812

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Hsieh, Yun-Yi. “Geometries and stabilities of Ag-doped Sin (n=1-16) clusters: a first-principles study.” 2008. Thesis, NSYSU. Accessed October 18, 2019. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0701108-182812.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Hsieh, Yun-Yi. “Geometries and stabilities of Ag-doped Sin (n=1-16) clusters: a first-principles study.” 2008. Web. 18 Oct 2019.

Vancouver:

Hsieh Y. Geometries and stabilities of Ag-doped Sin (n=1-16) clusters: a first-principles study. [Internet] [Thesis]. NSYSU; 2008. [cited 2019 Oct 18]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0701108-182812.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Hsieh Y. Geometries and stabilities of Ag-doped Sin (n=1-16) clusters: a first-principles study. [Thesis]. NSYSU; 2008. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0701108-182812

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


NSYSU

17. Hsu, Chih-chiang. Atomic and electronic structures of AuSin(n=1-16) clusters from first-principles.

Degree: Master, Physics, 2009, NSYSU

 The structures of AuSin (n = 1 - 16) clusters are investigated systematically using first-principles calculations. The lowest energy isomers exhibit preference toward exohedral rather… (more)

Subjects/Keywords: density functional; Gaussian; atomic; doping; Hohenberg; correlation; Kohn-Sham; pseudopotential; charge; properties; Electron; HOMO; silicon; material; energetic; doped; first-principles; Vasp; DFT; Si; isomer; orbital; dope; cluster; Cu; copper; Ag; gold; Au; silver; structure; geometry; stability; LUMO

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Hsu, C. (2009). Atomic and electronic structures of AuSin(n=1-16) clusters from first-principles. (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0204109-143750

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Hsu, Chih-chiang. “Atomic and electronic structures of AuSin(n=1-16) clusters from first-principles.” 2009. Thesis, NSYSU. Accessed October 18, 2019. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0204109-143750.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Hsu, Chih-chiang. “Atomic and electronic structures of AuSin(n=1-16) clusters from first-principles.” 2009. Web. 18 Oct 2019.

Vancouver:

Hsu C. Atomic and electronic structures of AuSin(n=1-16) clusters from first-principles. [Internet] [Thesis]. NSYSU; 2009. [cited 2019 Oct 18]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0204109-143750.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Hsu C. Atomic and electronic structures of AuSin(n=1-16) clusters from first-principles. [Thesis]. NSYSU; 2009. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0204109-143750

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Illinois – Urbana-Champaign

18. Ning, Zhenhua. TDDFT calculations for excitation spectra of solids and superstructures utilizing mGGA.

Degree: PhD, Physics, 2015, University of Illinois – Urbana-Champaign

 The first principles study plays a very important role in developing new generation of materials, such as organic semiconductors and long polymer chains, as well… (more)

Subjects/Keywords: Time-dependent Density Functional Theory (TDDFT); semiconductor; semiconductor alloys; optical spectrum; Linearized Augmented Slater-type Orbital (LASTO); meta-generalized gradient approximation (mGGA); Local Density Approximation (LDA); cluster averaging method; Kohn-Sham; exchange-correlation potential; transition matrix element

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Ning, Z. (2015). TDDFT calculations for excitation spectra of solids and superstructures utilizing mGGA. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/78357

Chicago Manual of Style (16th Edition):

Ning, Zhenhua. “TDDFT calculations for excitation spectra of solids and superstructures utilizing mGGA.” 2015. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed October 18, 2019. http://hdl.handle.net/2142/78357.

MLA Handbook (7th Edition):

Ning, Zhenhua. “TDDFT calculations for excitation spectra of solids and superstructures utilizing mGGA.” 2015. Web. 18 Oct 2019.

Vancouver:

Ning Z. TDDFT calculations for excitation spectra of solids and superstructures utilizing mGGA. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2015. [cited 2019 Oct 18]. Available from: http://hdl.handle.net/2142/78357.

Council of Science Editors:

Ning Z. TDDFT calculations for excitation spectra of solids and superstructures utilizing mGGA. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2015. Available from: http://hdl.handle.net/2142/78357


Brigham Young University

19. Okhrimenko, Ivan Grigoryevich. Implementation of Optical Spectra Calculations in FIREBALL: A Local-Orbital Density Functional Theory Approach.

Degree: PhD, 2008, Brigham Young University

 We have expanded the capabilities of the ab initio tight-binding molecular dynamics package FIREBALL to include calculations of optical properties. Basic zero order approximation is… (more)

Subjects/Keywords: FIREBALL; ab initio; Kohn; Sham; Hohenberg; density functional; DFT; TDDFT; local orbital; optical; calculation; spectrum; spectra; absorption; transition energy; Astrophysics and Astronomy; Physics

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Okhrimenko, I. G. (2008). Implementation of Optical Spectra Calculations in FIREBALL: A Local-Orbital Density Functional Theory Approach. (Doctoral Dissertation). Brigham Young University. Retrieved from https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=2591&context=etd

Chicago Manual of Style (16th Edition):

Okhrimenko, Ivan Grigoryevich. “Implementation of Optical Spectra Calculations in FIREBALL: A Local-Orbital Density Functional Theory Approach.” 2008. Doctoral Dissertation, Brigham Young University. Accessed October 18, 2019. https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=2591&context=etd.

MLA Handbook (7th Edition):

Okhrimenko, Ivan Grigoryevich. “Implementation of Optical Spectra Calculations in FIREBALL: A Local-Orbital Density Functional Theory Approach.” 2008. Web. 18 Oct 2019.

Vancouver:

Okhrimenko IG. Implementation of Optical Spectra Calculations in FIREBALL: A Local-Orbital Density Functional Theory Approach. [Internet] [Doctoral dissertation]. Brigham Young University; 2008. [cited 2019 Oct 18]. Available from: https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=2591&context=etd.

Council of Science Editors:

Okhrimenko IG. Implementation of Optical Spectra Calculations in FIREBALL: A Local-Orbital Density Functional Theory Approach. [Doctoral Dissertation]. Brigham Young University; 2008. Available from: https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=2591&context=etd


Universitetet i Tromsø

20. Thorvaldsen, Andreas J. Higher-order SCF response functions in a quasi-energy formulation .

Degree: 2008, Universitetet i Tromsø

 This thesis is concerned with computer modelling of molecules interacting with electromagnetic radiation (light, radio waves, etc.), static electric and magnetic fields (in the laboratory),… (more)

Subjects/Keywords: VDP::Matematikk og naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444; computational chemistry; Hartree-Fock; Kohn-Sham DFT; atomic-orbital density matrix; response functions; computational spectroscopy

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Thorvaldsen, A. J. (2008). Higher-order SCF response functions in a quasi-energy formulation . (Doctoral Dissertation). Universitetet i Tromsø. Retrieved from http://hdl.handle.net/10037/2136

Chicago Manual of Style (16th Edition):

Thorvaldsen, Andreas J. “Higher-order SCF response functions in a quasi-energy formulation .” 2008. Doctoral Dissertation, Universitetet i Tromsø. Accessed October 18, 2019. http://hdl.handle.net/10037/2136.

MLA Handbook (7th Edition):

Thorvaldsen, Andreas J. “Higher-order SCF response functions in a quasi-energy formulation .” 2008. Web. 18 Oct 2019.

Vancouver:

Thorvaldsen AJ. Higher-order SCF response functions in a quasi-energy formulation . [Internet] [Doctoral dissertation]. Universitetet i Tromsø 2008. [cited 2019 Oct 18]. Available from: http://hdl.handle.net/10037/2136.

Council of Science Editors:

Thorvaldsen AJ. Higher-order SCF response functions in a quasi-energy formulation . [Doctoral Dissertation]. Universitetet i Tromsø 2008. Available from: http://hdl.handle.net/10037/2136

.