A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density-Functional Theory

ACS Symposium Series - Advances in Quantum Monte Carlo ◽

10.1021/bk-2012-1094.ch009 ◽

2012 ◽

pp. 101-117 ◽

Author(s):

Mark A. Watson ◽

Kenta Hongo ◽

Toshiaki Iitaka ◽

Alán Aspuru-Guzik

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Molecular Crystal ◽

Density Functional ◽

Monte Carlo Study ◽

Functional Theory ◽

Crystal Polymorphism

Download Full-text

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 ◽

Author(s):

W. Knorr ◽

R. W. Godby

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Density Functional ◽

Monte Carlo Study ◽

Functional Theory

Download Full-text

Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule

Journal of Chemical Theory and Computation ◽

10.1021/ct5004252 ◽

2014 ◽

Vol 10 (12) ◽

pp. 5286-5296 ◽

Author(s):

Michel Caffarel ◽

Emmanuel Giner ◽

Anthony Scemama ◽

Alejandro Ramírez-Solís

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Transition Metal ◽

Density Distribution ◽

Quantum Monte Carlo ◽

Density Functional ◽

Monte Carlo Study ◽

Functional Theory ◽

Download Full-text

Density functional theory and Monte Carlo study of electronic, magnetic and magnetocaloric properties of iron cobalt nitrides

Journal of Crystal Growth ◽

10.1016/j.jcrysgro.2021.126497 ◽

2021 ◽

pp. 126497

Author(s):

M. Bessimou ◽

R. Masrour ◽

A. Jabar ◽

G. Kadim ◽

E.K. Hlil

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Monte Carlo Study ◽

Functional Theory ◽

Iron Cobalt ◽

Magnetocaloric Properties

Download Full-text

Microstructure of Flow-Driven Suspension of Hardspheres in Cylindrical Confinement: A Dynamical Density Functional Theory and Monte Carlo Study

Langmuir ◽

10.1021/acs.langmuir.7b01860 ◽

2017 ◽

Vol 33 (42) ◽

pp. 11332-11344 ◽

Author(s):

Hsiu-Yu Yu ◽

Zahera Jabeen ◽

David M. Eckmann ◽

Portonovo S. Ayyaswamy ◽

Ravi Radhakrishnan

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Monte Carlo Study ◽

Functional Theory

Download Full-text

Enhanced nucleation of Al islands on H-dosed Si(100)-2×1 surface: A combined density functional theory and kinetic Monte Carlo study

Surface Science ◽

10.1016/j.susc.2013.07.003 ◽

2013 ◽

Vol 617 ◽

pp. 73-80 ◽

Author(s):

Marvin A. Albao ◽

Darwin B. Putungan ◽

Chia-Hsiu Hsu ◽

Feng-Chuan Chuang

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

Functional Theory

Download Full-text

Density Matrices, Density Functional Theory and Quantum Monte Carlo Calculations

Electron Correlation in the Solid State ◽

10.1142/9781860944079_0006 ◽

1999 ◽

pp. 371-436 ◽

Author(s):

N. H. MARCH

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Density Functional ◽

Density Matrices ◽

Functional Theory ◽

Monte Carlo Calculations

Download Full-text

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 ◽

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

Download Full-text

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 ◽

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

Download Full-text

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

Molecular Physics ◽

10.1080/00268979909482999 ◽

1999 ◽

Vol 96 (4) ◽

pp. 629-632 ◽

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

Download Full-text

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 ◽

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

Download Full-text