Erratum: “Modeling the Pauli potential in the pair density functional theory” [J. Chem. Phys. 129, 204108 (2008)]

C. Amovilli; Á. Nagy

doi:10.1063/1.3342063

Erratum: “Modeling the Pauli potential in the pair density functional theory” [J. Chem. Phys. 129, 204108 (2008)]

The Journal of Chemical Physics ◽

10.1063/1.3342063 ◽

2010 ◽

Vol 132 (10) ◽

pp. 109902

Author(s):

C. Amovilli ◽

Á. Nagy

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chem Phys ◽

Functional Theory ◽

Pauli Potential ◽

Pair Density

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Electron-electron cusp condition and asymptotic behavior for the Pauli potential in pair density functional theory

The Journal of Chemical Physics ◽

10.1063/1.2838201 ◽

2008 ◽

Vol 128 (11) ◽

pp. 114115 ◽

Cited By ~ 10

Author(s):

Á. Nagy ◽

C. Amovilli

Keyword(s):

Density Functional Theory ◽

Asymptotic Behavior ◽

Density Functional ◽

Functional Theory ◽

Pauli Potential ◽

Pair Density ◽

Cusp Condition

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Modeling the Pauli potential in the pair density functional theory

The Journal of Chemical Physics ◽

10.1063/1.3026664 ◽

2008 ◽

Vol 129 (20) ◽

pp. 204108 ◽

Cited By ~ 4

Author(s):

C. Amovilli ◽

Á. Nagy

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Pauli Potential ◽

Pair Density

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Erratum: “Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene” [J. Chem. Phys. 146, 034101 (2017)]

The Journal of Chemical Physics ◽

10.1063/1.4983187 ◽

2017 ◽

Vol 146 (18) ◽

pp. 189901 ◽

Cited By ~ 2

Author(s):

Andrew M. Sand ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional Theory ◽

Dissociation Energy ◽

Efficient Algorithm ◽

Density Functional ◽

Chem Phys ◽

Functional Theory ◽

Pair Density ◽

Heterolytic Dissociation

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Exact differential and integral constraints for the Pauli potential in the pair density functional theory

Chemical Physics Letters ◽

10.1016/j.cplett.2008.12.099 ◽

2009 ◽

Vol 469 (4-6) ◽

pp. 353-356 ◽

Cited By ~ 4

Author(s):

Á. Nagy ◽

C. Amovilli

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Integral Constraints ◽

Pauli Potential ◽

Pair Density

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Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

The Journal of Chemical Physics ◽

10.1063/5.0039258 ◽

2021 ◽

Vol 154 (7) ◽

pp. 074108

Author(s):

Thais R. Scott ◽

Meagan S. Oakley ◽

Matthew R. Hermes ◽

Andrew M. Sand ◽

Roland Lindh ◽

...

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Geometry Optimization ◽

Functional Theory ◽

Pair Density ◽

Density Fitting

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Localized Active Space Pair-Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00067 ◽

2021 ◽

Author(s):

Riddhish Pandharkar ◽

Matthew R. Hermes ◽

Christopher J. Cramer ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Active Space ◽

Pair Density

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Discontinuous behavior of the Pauli potential in density functional theory as a function of the electron number

Physical Review Research ◽

10.1103/physrevresearch.2.013159 ◽

2020 ◽

Vol 2 (1) ◽

Author(s):

Eli Kraisler ◽

Axel Schild

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electron Number ◽

Functional Theory ◽

Pauli Potential

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Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00208 ◽

2021 ◽

Author(s):

Chen Zhou ◽

Dihua Wu ◽

Laura Gagliardi ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Zeeman Effect ◽

Functional Theory ◽

Pair Density

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Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density

The Journal of Chemical Physics ◽

10.1063/1.5082638 ◽

2019 ◽

Vol 150 (8) ◽

pp. 084103 ◽

Cited By ~ 17

Author(s):

Anthony Ferté ◽

Emmanuel Giner ◽

Julien Toulouse

Keyword(s):

Density Functional Theory ◽

Short Range ◽

Density Functional ◽

Short Range Correlation ◽

Functional Theory ◽

Pair Density ◽

Range Correlation

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Erratum: “Sc2@C70 rather than Sc2C2@C68: Density functional theory characterization of metallofullerene Sc2C70” [J. Chem. Phys. 137, 014308 (2012)]

The Journal of Chemical Physics ◽

10.1063/1.4769864 ◽

2012 ◽

Vol 137 (21) ◽

pp. 219901 ◽

Cited By ~ 1

Author(s):

Hong Zheng ◽

Xiang Zhao ◽

Wei-Wei Wang ◽

Tao Yang ◽

Shigeru Nagase

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chem Phys ◽

Functional Theory

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