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Robust acceleration of self consistent field calculations for density functional theory

Referentgranskad
DOI
10.1063/1.3574836
Baarman, Kurt; Eirola, Timo; Havu, Ville
Journal of Chemical Physics2011Publicationer information ikon

Lattice dynamics calculations based on density-functional perturbation theory in real space

Referentgranskad
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DOI
10.1016/j.cpc.2017.02.001
Shang, Honghui; Carbogno, Christian; Rinke, Patrick; Scheffler, Matthias
Computer Physics Communications2017Publicationer information ikon

Fully numerical Hartree-Fock and density functional calculations. II. Diatomic molecules

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Öppen tillgång
DOI
10.1002/qua.25944
Lehtola, Susi
International Journal of Quantum Chemistry2019Publicationer information ikon

Fully numerical Hartree-Fock and density functional calculations. I. Atoms

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Öppen tillgång
DOI
10.1002/qua.25945
Lehtola, Susi
International Journal of Quantum Chemistry2019Publicationer information ikon

Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations

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DOI
10.1103/PhysRevB.91.115431
Kuisma, M.;Kuisma, M.;Sakko, A.;Rossi, T. P.;Larsen, A. H.;Larsen, A. H.;Enkovaara, J.;Enkovaara, J....
Physical review B : Condensed matter and materials physics2015Publicationer information ikon

All-electron density functional theory and time-dependent density functional theory with high-order finite elements

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Öppen tillgång
DOI
10.1063/1.3176508
Lehtovaara, Lauri; Havu, Ville; Puska, Martti
Journal of Chemical Physics2009Publicationer information ikon

Advances in Density-Functional Calculations for Materials Modeling

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DOI
10.1146/annurev-matsci-070218-010143
Reinhard J. Maurer; Christoph Freysoldt; Anthony M. Reilly; Jan Gerit Brandenburg; Oliver T. Hofmann...
Annual Review of Materials Research2019Publicationer information ikon

Reproducibility in density functional theory calculations of solids

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DOI
10.1126/science.aad3000
Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damie...
Science2016Publicationer information ikon

Energy-density-functional calculations including proton-neutron mixing

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DOI
10.1103/PhysRevC.88.061301
Sato, K.; Dobaczewski, Jacek; Nakatsukasa, T.; Satula, W.
Physical Review C2013Publicationer information ikon

van der Waals density functional for solids

Referentgranskad
Björkman, Torbjörn
Physical Review B2012

Robust acceleration of self consistent field calculations for density functional theory

Referentgranskad
DOI
10.1063/1.3574836
2011

Lattice dynamics calculations based on density-functional perturbation theory in real space

Referentgranskad
Öppen tillgång
DOI
10.1016/j.cpc.2017.02.001
2017

Fully numerical Hartree-Fock and density functional calculations. II. Diatomic molecules

Referentgranskad
Öppen tillgång
DOI
10.1002/qua.25944
2019

Fully numerical Hartree-Fock and density functional calculations. I. Atoms

Referentgranskad
Öppen tillgång
DOI
10.1002/qua.25945
2019

Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations

Referentgranskad
Öppen tillgång
DOI
10.1103/PhysRevB.91.115431
2015

All-electron density functional theory and time-dependent density functional theory with high-order finite elements

Referentgranskad
Öppen tillgång
DOI
10.1063/1.3176508
2009

Advances in Density-Functional Calculations for Materials Modeling

Referentgranskad
DOI
10.1146/annurev-matsci-070218-010143
2019

Reproducibility in density functional theory calculations of solids

Referentgranskad
Öppen tillgång
DOI
10.1126/science.aad3000
2016

Energy-density-functional calculations including proton-neutron mixing

Referentgranskad
Öppen tillgång
DOI
10.1103/PhysRevC.88.061301
2013

van der Waals density functional for solids

Referentgranskad
2012