Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions

Wuming Zhu; Julien Toulouse; Andreas Savin; János G. Ángyán

doi:10.1063/1.3431616

Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions

The Journal of Chemical Physics ◽

10.1063/1.3431616 ◽

2010 ◽

Vol 132 (24) ◽

pp. 244108 ◽

Cited By ~ 102

Author(s):

Wuming Zhu ◽

Julien Toulouse ◽

Andreas Savin ◽

János G. Ángyán

Keyword(s):

Density Functional Theory ◽

Intermolecular Interactions ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Phase Approximation ◽

Functional Theory

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Optical functions of semiconductors beyond density-functional theory and random-phase approximation

Physical Review B ◽

10.1103/physrevb.55.4343 ◽

1997 ◽

Vol 55 (7) ◽

pp. 4343-4352 ◽

Cited By ~ 71

Author(s):

V. I. Gavrilenko ◽

F. Bechstedt

Keyword(s):

Density Functional Theory ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Phase Approximation ◽

Functional Theory ◽

Optical Functions

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Investigation of the rhodium-catalyzed hydroboration of NHC-boranes: the role of alkene coordination and the origin of enantioselectivity

Dalton Transactions ◽

10.1039/c9dt03660a ◽

2019 ◽

Vol 48 (47) ◽

pp. 17605-17611

Author(s):

Paola Nava ◽

Momar Toure ◽

Amel Abdou Mohamed ◽

Jean-Luc Parrain ◽

Olivier Chuzel

Keyword(s):

Density Functional Theory ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Approximation Methods ◽

Phase Approximation ◽

Functional Theory

The mechanism of the intramolecular enantioselective rhodium(i)-catalyzed hydroboration of NHC-boranes is investigated by experiments and calculations, using Density Functional Theory and Random Phase Approximation methods.

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Adsorption of CH4 on the Pt(111) surface: Random phase approximation compared to density functional theory

The Journal of Chemical Physics ◽

10.1063/5.0071995 ◽

2021 ◽

Vol 155 (17) ◽

pp. 174702

Author(s):

Christopher Sheldon ◽

Joachim Paier ◽

Joachim Sauer

Keyword(s):

Density Functional Theory ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Phase Approximation ◽

Functional Theory

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Elastic and mechanical properties of cubic diamond and silicon using density functional theory and the random phase approximation

Solid State Communications ◽

10.1016/j.ssc.2020.114136 ◽

2020 ◽

pp. 114136

Author(s):

M. Barhoumi ◽

D. Rocca ◽

M. Said ◽

S. Lebègue

Keyword(s):

Mechanical Properties ◽

Density Functional Theory ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Phase Approximation ◽

Functional Theory

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Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results

Physical Review B ◽

10.1103/physrevb.87.214102 ◽

2013 ◽

Vol 87 (21) ◽

Cited By ~ 71

Author(s):

Laurids Schimka ◽

René Gaudoin ◽

Jiří Klimeš ◽

Martijn Marsman ◽

Georg Kresse

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Random Phase Approximation ◽

Density Functional ◽

Alkaline Earth ◽

Random Phase ◽

Phase Approximation ◽

Functional Theory ◽

Lattice Constants ◽

Cohesive Energies

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Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications

Physical Review A ◽

10.1103/physreva.82.032502 ◽

2010 ◽

Vol 82 (3) ◽

Cited By ~ 97

Author(s):

Julien Toulouse ◽

Wuming Zhu ◽

János G. Ángyán ◽

Andreas Savin

Keyword(s):

Density Functional Theory ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Phase Approximation ◽

Functional Theory

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In2O3 Doped with Hydrogen: Electronic Structure and Optical Properties from the Pseudopotential Self-Interaction Corrected Density Functional Theory and the Random Phase Approximation

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b11753 ◽

2016 ◽

Vol 120 (7) ◽

pp. 4007-4015 ◽

Cited By ~ 9

Author(s):

Juan J. Meléndez ◽

Małgorzata Wierzbowska

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Phase Approximation ◽

Functional Theory

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Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation

Journal of Chemical Theory and Computation ◽

10.1021/ct401044h ◽

2014 ◽

Vol 10 (5) ◽

pp. 1968-1979 ◽

Cited By ~ 15

Author(s):

Bastien Mussard ◽

Péter G. Szalay ◽

János G. Ángyán

Keyword(s):

Density Functional Theory ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Hybrid Density Functional Theory ◽

Phase Approximation ◽

Functional Theory ◽

Hybrid Density Functional

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Comparison of Relative Activation Energies Obtained by Density Functional Theory and the Random Phase Approximation for Several Claisen Rearrangements

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b06646 ◽

2015 ◽

Vol 120 (8) ◽

pp. 1486-1496 ◽

Cited By ~ 7

Author(s):

Madeline K. Hartley ◽

Seanna Vine ◽

Elizabeth Walsh ◽

Sara Avrantinis ◽

G. William Daub ◽

...

Keyword(s):

Density Functional Theory ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Activation Energies ◽

Phase Approximation ◽

Functional Theory ◽

Claisen Rearrangements ◽

Relative Activation

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Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory

The Journal of Chemical Physics ◽

10.1063/1.3463799 ◽

2010 ◽

Vol 133 (6) ◽

pp. 064106 ◽

Cited By ~ 51

Author(s):

Zhendong Li ◽

Wenjian Liu

Keyword(s):

Density Functional Theory ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Open Shell ◽

Time Dependent ◽

Phase Approximation ◽

Functional Theory ◽

Dependent Density

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