Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory

Density Functional ◽

State Density ◽

Conical Intersections ◽

Functional Theory ◽

State Potential ◽

Energy Surfaces ◽

Analytical Gradients ◽

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 ◽

Cited By ~ 35

Author(s):

Adrienn Ruzsinszky ◽

John P. Perdew

Keyword(s):

Ground State ◽

Density Functional ◽

State Density ◽

Functional Theory ◽

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

10.1021/ct800531s ◽

2009 ◽

Vol 5 (4) ◽

pp. 902-908 ◽

Cited By ~ 241

Author(s):

John P. Perdew ◽

Adrienn Ruzsinszky ◽

Lucian A. Constantin ◽

Jianwei Sun ◽

Gábor I. Csonka

Keyword(s):

Ground State ◽

Density Functional ◽

State Density ◽

Functional Theory ◽

Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model

10.1021/ct4003465 ◽

2013 ◽

Vol 9 (9) ◽

pp. 3917-3932 ◽

Cited By ~ 64

Author(s):

Miquel Huix-Rotllant ◽

Michael Filatov ◽

Samer Gozem ◽

Igor Schapiro ◽

Massimo Olivucci ◽

...

Keyword(s):

Excited State ◽

Potential Energy ◽

Density Functional ◽

Correlation Effects ◽

Functional Theory ◽

State Potential ◽

Retinal Chromophore ◽

Energy Surfaces

Exact Ground State Density-Functional Theory for Impurity Models Coupled to External Reservoirs and Transport Calculations

Physical Review Letters ◽

10.1103/physrevlett.100.086401 ◽

2008 ◽

Vol 100 (8) ◽

Cited By ~ 54

Author(s):

Peter Schmitteckert ◽

Ferdinand Evers

Keyword(s):

Ground State ◽

Density Functional ◽

State Density ◽

Functional Theory ◽

Exact Ground State ◽

Impurity Models ◽

Review of ground-state density-functional theory

Time-Dependent Density-Functional Theory ◽

10.1093/acprof:oso/9780199563029.003.0002 ◽

2011 ◽

pp. 10-42

Author(s):

Carsten A. Ullrich

Keyword(s):

Ground State ◽

Density Functional ◽

State Density ◽

Functional Theory ◽

Charge transfer excitation energies from ground state density functional theory calculations

The Journal of Chemical Physics ◽

10.1063/1.5087883 ◽

2019 ◽

Vol 150 (14) ◽

pp. 144109 ◽

Cited By ~ 4

Author(s):

Yuncai Mei ◽

Weitao Yang

Keyword(s):

Charge Transfer ◽

Ground State ◽

Density Functional ◽

Density Functional Theory Calculations ◽

State Density ◽

Excitation Energies ◽

Functional Theory ◽

Charge Transfer Excitation ◽

Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn−Sham Orbitals and the Amount of Nonlocal Hartree−Fock Exchange in Time-Dependent Density Functional Theory

10.1021/ct1001973 ◽

2010 ◽

Vol 6 (8) ◽

pp. 2315-2324 ◽

Cited By ~ 86

Author(s):

Jürgen Plötner ◽

David J. Tozer ◽

Andreas Dreuw

Keyword(s):

Excited State ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Hartree Fock ◽

State Potential ◽

Energy Surfaces ◽

Dependent Density

Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional Theory

10.1021/acs.jctc.0c00858 ◽

2020 ◽

Author(s):

Bernhard Kretz ◽

David A. Egger

Keyword(s):

Excited State ◽

Potential Energy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

State Potential ◽

Energy Surfaces ◽

Dependent Density

Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)

The Journal of Chemical Physics ◽

10.1063/1.4812398 ◽

2013 ◽

Vol 139 (1) ◽

pp. 014708 ◽

Cited By ~ 19

Author(s):

Reinhard J. Maurer ◽

Karsten Reuter

Keyword(s):

Density Functional ◽

Organic Molecules ◽

Linear Expansion ◽

Functional Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

State Potential ◽

Energy Surfaces

State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine

Physical Chemistry Chemical Physics ◽

10.1039/c9cp02240f ◽

2019 ◽

Vol 21 (25) ◽

pp. 13486-13493 ◽

Cited By ~ 2

Author(s):

Chen Zhou ◽

Laura Gagliardi ◽

Donald G. Truhlar

Keyword(s):

Density Functional ◽

State Interaction ◽

Conical Intersections ◽

Functional Theory ◽

Strong State ◽

Pair Density ◽

Avoided Crossings ◽

Energy Surfaces

State-interaction pair-density functional theory agrees well with extended MS-CASPT2 in regions of strong state coupling near conical intersections.