Self-consistent relativistic density-functional theory: Application to neutral uranium atom and some ions of lithium isoelectronic sequence

The detailed mechanism of the methanol decomposition reaction on the Pt3Ni(100) surface is studied based on self-consistent periodic DFT calculations.

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Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems

Chemical Physics Letters ◽

10.1016/j.cplett.2004.06.121 ◽

2004 ◽

Vol 394 (1-3) ◽

pp. 141-146 ◽

Cited By ~ 39

Author(s):

Leonardo Bernasconi ◽

Michiel Sprik ◽

Jürg Hutter

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Molecular Systems ◽

Hartree Fock ◽

Theory Application ◽

Dependent Density

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Lattice-gas analog of density-functional theory: Application to ordering transitions

Physical Review E ◽

10.1103/physreve.48.2521 ◽

1993 ◽

Vol 48 (4) ◽

pp. 2521-2527 ◽

Cited By ~ 25

Author(s):

M. Nieswand ◽

A. Majhofer ◽

W. Dieterich

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Lattice Gas ◽

Functional Theory ◽

Ordering Transitions ◽

Theory Application

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The Exchange-only Self-consistent Field Procedure in the Local-Scaling Version of Density Functional Theory: Some Theoretical and Practical Considerations

Condensed Matter Theories ◽

10.1007/978-1-4615-2934-7_33 ◽

1993 ◽

pp. 373-383 ◽

Cited By ~ 4

Author(s):

Eugene S. Kryachko ◽

E. V. Ludeña ◽

R. Lopez-Boada ◽

J. Maldonado

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Local Scaling ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Nonlocal functionals for exchange and correlation in density functional theory: Application to atoms and to small atomic clusters

International Journal of Quantum Chemistry ◽

10.1002/qua.560560508 ◽

1995 ◽

Vol 56 (5) ◽

pp. 499-508 ◽

Cited By ~ 2

Author(s):

J. A. Alonso ◽

L. C. Balbás ◽

A. Rubio

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Atomic Clusters ◽

Functional Theory ◽

Theory Application ◽

Exchange And Correlation

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Assessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systems

The Journal of Chemical Physics ◽

10.1063/1.4887087 ◽

2014 ◽

Vol 141 (2) ◽

pp. 024112 ◽

Cited By ~ 30

Author(s):

Michael Filatov ◽

Miquel Huix-Rotllant

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Linear Response ◽

Density Functional ◽

Functional Theory ◽

Molecular Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Physics of transformation from Schrödinger theory to Kohn-Sham density-functional theory: Application to an exactly solvable model

Physical Review A ◽

10.1103/physreva.57.2527 ◽

1998 ◽

Vol 57 (4) ◽

pp. 2527-2538 ◽

Cited By ~ 86

Author(s):

Zhixin Qian ◽

Viraht Sahni

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Solvable Model ◽

Exactly Solvable Model ◽

Functional Theory ◽

Exactly Solvable ◽

Theory Application

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Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory

RSC Advances ◽

10.1039/c7ra10241k ◽

2017 ◽

Vol 7 (80) ◽

pp. 50496-50507 ◽

Cited By ~ 20

Author(s):

Chih-Ying Lin ◽

Kerwin Hui ◽

Jui-Hui Chung ◽

Jeng-Da Chai

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chem Phys ◽

Functional Theory ◽

Self Consistent

We propose a self-consistent scheme for the determination of the fictitious temperature in thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys., 2012, 136, 154104].

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