On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules

James Shee; Benjamin Rudshteyn; Evan J. Arthur; Shiwei Zhang; David R. Reichman; Richard A. Friesner

doi:10.1021/acs.jctc.9b00083

On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00083 ◽

2019 ◽

Vol 15 (4) ◽

pp. 2346-2358 ◽

Cited By ~ 27

Author(s):

James Shee ◽

Benjamin Rudshteyn ◽

Evan J. Arthur ◽

Shiwei Zhang ◽

David R. Reichman ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Quantum Chemical ◽

Density Functional ◽

High Accuracy ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Density ◽

Theory And Experiment

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Cyclopentadiene stability: Quantum Monte Carlo, coupled cluster, and density functional theory determinations

Molecular Physics ◽

10.1080/00268979909482999 ◽

1999 ◽

Vol 96 (4) ◽

pp. 629-632 ◽

Cited By ~ 4

Author(s):

Jeffrey C. Grossman ◽

William A. Lester ◽

Steven G. Louie

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Density Functional ◽

Coupled Cluster ◽

Functional Theory

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Density Matrices, Density Functional Theory and Quantum Monte Carlo Calculations

Electron Correlation in the Solid State ◽

10.1142/9781860944079_0006 ◽

1999 ◽

pp. 371-436 ◽

Cited By ~ 1

Author(s):

N. H. MARCH

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Density Functional ◽

Density Matrices ◽

Functional Theory ◽

Monte Carlo Calculations

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Toward accurate reaction energetics for molecular line growth at surface: Quantum Monte Carlo and density functional theory calculations

The Journal of Chemical Physics ◽

10.1063/1.3265768 ◽

2009 ◽

Vol 131 (21) ◽

pp. 214708 ◽

Cited By ~ 15

Author(s):

Yosuke Kanai ◽

Noboru Takeuchi

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Line ◽

Functional Theory

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A quantum Monte Carlo and density functional theory study of the electronic structure of peroxynitrite anion

The Journal of Chemical Physics ◽

10.1063/1.1544732 ◽

2003 ◽

Vol 118 (11) ◽

pp. 4987-4992 ◽

Cited By ~ 3

Author(s):

J. A. W. Harkless ◽

J. H. Rodriguez ◽

L. Mitas ◽

W. A. Lester

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Electronic Structure ◽

Quantum Monte Carlo ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Peroxynitrite Anion

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Combined Approach of Density Functional Theory and Quantum Monte Carlo Method to Electron Correlation in Dilute Magnetic Semiconductors

Journal of the Physical Society of Japan ◽

10.1143/jpsj.78.083703 ◽

2009 ◽

Vol 78 (8) ◽

pp. 083703 ◽

Cited By ~ 14

Author(s):

Jun-ichiro Ohe ◽

Yoshihiro Tomoda ◽

Nejat Bulut ◽

Ryotaro Arita ◽

Kazuma Nakamura ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Electron Correlation ◽

Quantum Monte Carlo ◽

Density Functional ◽

Magnetic Semiconductors ◽

Dilute Magnetic Semiconductors ◽

Combined Approach ◽

Functional Theory ◽

Quantum Monte Carlo Method

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Quantum Monte Carlo studies of density functional theory

Mathematics and Computers in Simulation ◽

10.1016/s0378-4754(02)00247-1 ◽

2003 ◽

Vol 62 (3-6) ◽

pp. 463-470 ◽

Cited By ~ 2

Author(s):

Maziar Nekovee ◽

W.Matthew C. Foulkes ◽

Richard J. Needs

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Density Functional ◽

Functional Theory ◽

Monte Carlo Studies

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Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

The Journal of Chemical Physics ◽

10.1063/1.4730035 ◽

2012 ◽

Vol 136 (24) ◽

pp. 244105 ◽

Cited By ~ 53

Author(s):

M. J. Gillan ◽

F. R. Manby ◽

M. D. Towler ◽

D. Alfè

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Density Functional ◽

Water Clusters ◽

Functional Theory ◽

Small Water

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Quantum Monte Carlo study of density-functional theory for a semiconducting wire

Physical Review B ◽

10.1103/physrevb.50.1779 ◽

1994 ◽

Vol 50 (3) ◽

pp. 1779-1791 ◽

Cited By ~ 13

Author(s):

W. Knorr ◽

R. W. Godby

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Density Functional ◽

Monte Carlo Study ◽

Functional Theory

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Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00571 ◽

2019 ◽

Vol 15 (10) ◽

pp. 5332-5342 ◽

Cited By ~ 2

Author(s):

Hayley R. Petras ◽

Daniel S. Graham ◽

Sai Kumar Ramadugu ◽

Jason D. Goodpaster ◽

James J. Shepherd

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Density Functional ◽

Functional Theory ◽

Full Configuration Interaction

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Energetic Stability of Free-standing and Metal-Supported Borophenes: Quantum Monte Carlo and Density Functional Theory Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c06883 ◽

2020 ◽

Vol 124 (44) ◽

pp. 24420-24428

Author(s):

Jeonghwan Ahn ◽

Iuegyun Hong ◽

Gwangyoung Lee ◽

Hyeondeok Shin ◽

Anouar Benali ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Free Standing ◽

Functional Theory ◽

Energetic Stability

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