Ground-state actinide chemistry with scalar-relativistic multiconfiguration pair-density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5099373 ◽

2019 ◽

Vol 151 (13) ◽

pp. 134102 ◽

Author(s):

Olajumoke Adeyiga ◽

Olabisi Suleiman ◽

Naveen K. Dandu ◽

Samuel O. Odoh

Keyword(s):

Density Functional Theory ◽

Ground State ◽

Density Functional ◽

Functional Theory ◽

Pair Density ◽

Actinide Chemistry

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Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00456 ◽

2015 ◽

Vol 11 (8) ◽

pp. 3643-3649 ◽

Author(s):

Soumen Ghosh ◽

Andrew L. Sonnenberger ◽

Chad E. Hoyer ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Excited State ◽

Charge Transfer ◽

Ground State ◽

Density Functional ◽

Functional Theory ◽

Multireference Perturbation Theory ◽

Pair Density ◽

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Correction to Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b01116 ◽

2015 ◽

Vol 12 (1) ◽

pp. 455-455

Author(s):

Soumen Ghosh ◽

Andrew L. Sonnenberger ◽

Chad E. Hoyer ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Excited State ◽

Charge Transfer ◽

Ground State ◽

Density Functional ◽

Functional Theory ◽

Multireference Perturbation Theory ◽

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 ◽

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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 ◽

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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 ◽

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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Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2010.09.002 ◽

2011 ◽

Vol 963 (1) ◽

pp. 2-6 ◽

Author(s):

Adrienn Ruzsinszky ◽

John P. Perdew

Keyword(s):

Density Functional Theory ◽

Ground State ◽

Density Functional ◽

State Density ◽

Functional Theory ◽

Ground State Density

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Ground state of spin chain system by Density Functional Theory

Computational Materials Science ◽

10.1016/j.commatsci.2010.04.002 ◽

2010 ◽

Vol 49 (4) ◽

pp. S348-S354 ◽

Author(s):

Hoang Nam Nhat ◽

Nguyen Thuy Trang

Keyword(s):

Density Functional Theory ◽

Ground State ◽

Density Functional ◽

Functional Theory ◽

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Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c01048 ◽

2022 ◽

Author(s):

Paul B. Calio ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Pair Density ◽

Nonadiabatic Molecular Dynamics

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Electronic transfer dynamics for bridged binuclear mixed-valence compounds: Density functional theory study on electronic structure in the ground state for the Creutz–Taube ion under asymmetric distortions

The Journal of Chemical Physics ◽

10.1063/1.480456 ◽

1999 ◽

Vol 111 (24) ◽

pp. 10926-10933 ◽

Author(s):

Zhida Chen ◽

Jiang Bian ◽

Lei Zhang ◽

Shuzhou Li

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Ground State ◽

Density Functional ◽

Mixed Valence ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Transfer ◽

Mixed Valence Compounds

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