Advanced search options

Sorted by: relevance · author · university · date | New search

You searched for `subject:(Kohn Sham)`

.
Showing records 1 – 20 of
20 total matches.

▼ Search Limiters

University of Minnesota

1.
Duanmu, Kaining.
* Kohn*-

Degree: PhD, Chemistry, 2016, University of Minnesota

URL: http://hdl.handle.net/11299/183380

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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 (16^{th} 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 (7^{th} 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

URL: http://tede.ufam.edu.br/handle/tede/5585

►

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

Record Details Similar Records

❌

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

APA (6^{th} 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 (16^{th} 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 (7^{th} 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

URL: http://www.theses.fr/2010PEST1002

►

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

Record Details Similar Records

❌

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

APA (6^{th} 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 (16^{th} 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 (7^{th} 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

URL: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0623113-160745

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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 (16^{th} 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 (7^{th} 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

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

URL: http://hdl.handle.net/2097/38809

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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 (16^{th} 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 (7^{th} 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

URL: http://hdl.handle.net/2152/63299

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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 (16^{th} 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 (7^{th} 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

URL: http://hdl.handle.net/2152/25983

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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 (16^{th} 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 (7^{th} 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

URL: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0623113-160845

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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

Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^{th} 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.

Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^{th} 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.

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

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

URL: https://ir.lib.uwo.ca/etd/4414

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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

Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^{th} 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.

Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^{th} 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.

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

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

URL: http://hdl.handle.net/10027/8911

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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

Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^{th} 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.

Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^{th} 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.

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

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

URL: http://hdl.handle.net/11299/170658

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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 (16^{th} 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 (7^{th} 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)

URL: http://hdl.handle.net/10442/hedi/28034

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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

Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^{th} 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.

Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^{th} 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.

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

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

URL: http://www.theses.fr/2017PA066238

►

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

Record Details Similar Records

❌

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

APA (6^{th} 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 (16^{th} 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 (7^{th} 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

URL: http://hdl.handle.net/10045/9918

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

Record Details Similar Records

❌

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

APA (6^{th} 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

Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^{th} 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.

Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^{th} 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.

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

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

URL: http://rave.ohiolink.edu/etdc/view?acc_num=osu1124116299

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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 (16^{th} 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 (7^{th} 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

URL: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0701108-182812

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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

Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^{th} 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.

Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^{th} 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.

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

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

URL: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0204109-143750

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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

Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^{th} 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.

Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^{th} 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.

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

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

URL: http://hdl.handle.net/2142/78357

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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 (16^{th} 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 (7^{th} 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

URL: https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=2591&context=etd

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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 (16^{th} 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 (7^{th} 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

URL: http://hdl.handle.net/10037/2136

► 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

Record Details Similar Records

❌

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

APA (6^{th} 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 (16^{th} 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 (7^{th} 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