Spin contamination for Hartree-Fock, optimized effective potential, and density functional approximations

Iris Theophilou; S. Thanos; A. K. Theophilou

doi:10.1063/1.2805367

Spin contamination for Hartree-Fock, optimized effective potential, and density functional approximations

The Journal of Chemical Physics ◽

10.1063/1.2805367 ◽

2007 ◽

Vol 127 (23) ◽

pp. 234103 ◽

Cited By ~ 11

Author(s):

Iris Theophilou ◽

S. Thanos ◽

A. K. Theophilou

Keyword(s):

Effective Potential ◽

Density Functional ◽

Spin Contamination ◽

Hartree Fock ◽

Optimized Effective Potential

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- Single Determinantal Approximations: Hartree–Fock, Optimized Effective Potential Theory, Density Functional Theory

Concepts and Methods in Modern Theoretical Chemistry ◽

10.1201/b14048-21 ◽

2016 ◽

pp. 290-331

Keyword(s):

Density Functional Theory ◽

Potential Theory ◽

Effective Potential ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Optimized Effective Potential

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Single Determinantal Approximations: Hartree–Fock, Optimized Effective Potential Theory, Density Functional Theory

Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set ◽

10.1201/b15083-21 ◽

2020 ◽

pp. 288-329

Keyword(s):

Density Functional Theory ◽

Potential Theory ◽

Effective Potential ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Optimized Effective Potential

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Bounds on the overlap of the Hartree-Fock, optimized effective potential, and density functional approximations with the exact energy eigenstates

The Journal of Chemical Physics ◽

10.1063/1.2204601 ◽

2006 ◽

Vol 124 (20) ◽

pp. 204109 ◽

Cited By ~ 13

Author(s):

S. Thanos ◽

A. K. Theophilou

Keyword(s):

Effective Potential ◽

Density Functional ◽

Energy Eigenstates ◽

Hartree Fock ◽

Optimized Effective Potential ◽

Exact Energy

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Time-Local Equation for the Exact Optimized Effective Potential in Time-Dependent Density Functional Theory

Physical Review Letters ◽

10.1103/physrevlett.118.243001 ◽

2017 ◽

Vol 118 (24) ◽

Cited By ~ 9

Author(s):

Sheng-Lun Liao ◽

Tak-San Ho ◽

Herschel Rabitz ◽

Shih-I Chu

Keyword(s):

Density Functional Theory ◽

Effective Potential ◽

Density Functional ◽

Time Dependent ◽

Local Equation ◽

Functional Theory ◽

Optimized Effective Potential ◽

Dependent Density

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Optimized effective potential in real time: Problems and prospects in time-dependent density-functional theory

Physical Review A ◽

10.1103/physreva.74.022511 ◽

2006 ◽

Vol 74 (2) ◽

Cited By ~ 26

Author(s):

Michael Mundt ◽

Stephan Kümmel

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Effective Potential ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Optimized Effective Potential ◽

Dependent Density

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Alternative derivation of an exchange-only density-functional optimized effective potential

Physical Review A ◽

10.1103/physreva.76.042503 ◽

2007 ◽

Vol 76 (4) ◽

Cited By ~ 3

Author(s):

D. P. Joubert

Keyword(s):

Effective Potential ◽

Density Functional ◽

Alternative Derivation ◽

Optimized Effective Potential

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Systematic approximations to the optimized effective potential: Application to orbital-density-functional theory

Physical Review A ◽

10.1103/physreva.46.5453 ◽

1992 ◽

Vol 46 (9) ◽

pp. 5453-5458 ◽

Cited By ~ 316

Author(s):

J. B. Krieger ◽

Yan Li ◽

G. J. Iafrate

Keyword(s):

Density Functional Theory ◽

Effective Potential ◽

Potential Application ◽

Density Functional ◽

Functional Theory ◽

Optimized Effective Potential ◽

Orbital Density

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Ensemble-Hartree–Fock scheme for excited states. The optimized effective potential method

Physica B Condensed Matter ◽

10.1016/s0921-4526(02)00799-8 ◽

2002 ◽

Vol 318 (4) ◽

pp. 328-332 ◽

Cited By ~ 17

Author(s):

N.I. Gidopoulos ◽

P.G. Papaconstantinou ◽

E.K.U. Gross

Keyword(s):

Excited States ◽

Effective Potential ◽

Potential Method ◽

Hartree Fock ◽

Optimized Effective Potential

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Density Functional Theory with Optimized Effective Potential: An Application to Hollow Atoms in the Bulk of Metallic Materials

Journal of the Chinese Chemical Society ◽

10.1002/jccs.200100071 ◽

2001 ◽

Vol 48 (3) ◽

pp. 477-482

Author(s):

Xiao-Min Tong ◽

Daiji Kato ◽

Tsutomu Watanabe ◽

Hiroshi Shimizu ◽

Chikashi Yamada ◽

...

Keyword(s):

Density Functional Theory ◽

Effective Potential ◽

Density Functional ◽

Metallic Materials ◽

Functional Theory ◽

Optimized Effective Potential

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Density-functional theory with optimized effective potential and self-interaction correction for ground states and autoionizing resonances

Physical Review A ◽

10.1103/physreva.55.3406 ◽

1997 ◽

Vol 55 (5) ◽

pp. 3406-3416 ◽

Cited By ~ 140

Author(s):

Xiao-Min Tong ◽

Shih-I Chu

Keyword(s):

Density Functional Theory ◽

Effective Potential ◽

Density Functional ◽

Ground States ◽

Functional Theory ◽

Optimized Effective Potential

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