Hard sphere fluids at a soft repulsive wall: A comparative study using Monte Carlo and density functional methods

Debabrata Deb; Alexander Winkler; Mohammad Hossein Yamani; Martin Oettel; Peter Virnau; Kurt Binder

doi:10.1063/1.3593197

Hard sphere fluids at a soft repulsive wall: A comparative study using Monte Carlo and density functional methods

The Journal of Chemical Physics ◽

10.1063/1.3593197 ◽

2011 ◽

Vol 134 (21) ◽

pp. 214706 ◽

Cited By ~ 28

Author(s):

Debabrata Deb ◽

Alexander Winkler ◽

Mohammad Hossein Yamani ◽

Martin Oettel ◽

Peter Virnau ◽

...

Keyword(s):

Monte Carlo ◽

Comparative Study ◽

Hard Sphere ◽

Density Functional ◽

Density Functional Methods ◽

Functional Methods

Download Full-text

Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

Journal of Chemical Theory and Computation ◽

10.1021/ct500617z ◽

2014 ◽

Vol 10 (12) ◽

pp. 5318-5323 ◽

Cited By ~ 79

Author(s):

P. Ganesh ◽

Jeongnim Kim ◽

Changwon Park ◽

Mina Yoon ◽

Fernando A. Reboredo ◽

...

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Density Functional ◽

Van Der Waals ◽

Density Functional Methods ◽

Functional Methods ◽

And Diffusion

Download Full-text

Diazasilene (SiNN): a comparative study of electron density distributions derived from Hartree-Fock, second-order Moller-Plesset perturbation theory, and density functional methods

The Journal of Physical Chemistry ◽

10.1021/j100058a021 ◽

1994 ◽

Vol 98 (7) ◽

pp. 1844-1850 ◽

Cited By ~ 24

Author(s):

Jian Wang ◽

Leif A. Eriksson ◽

Russell J. Boyd ◽

Zheng Shi ◽

Benny G. Johnson

Keyword(s):

Perturbation Theory ◽

Comparative Study ◽

Electron Density ◽

Density Functional ◽

Hartree Fock ◽

Density Distributions ◽

Density Functional Methods ◽

Functional Methods ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods

Physical Review B ◽

10.1103/physrevb.81.214107 ◽

2010 ◽

Vol 81 (21) ◽

Cited By ~ 23

Author(s):

S. Alireza Ghasemi ◽

Maximilian Amsler ◽

Richard G. Hennig ◽

Shantanu Roy ◽

Stefan Goedecker ◽

...

Keyword(s):

Monte Carlo ◽

Monte Carlo Methods ◽

Quantum Monte Carlo ◽

Density Functional ◽

Force Fields ◽

Energy Landscape ◽

Tight Binding ◽

Density Functional Methods ◽

Functional Methods ◽

Quantum Monte Carlo Methods

Download Full-text

An Fe11 complex showing single-molecule magnet behavior: Theoretical study using density functional methods and Monte Carlo simulations

Polyhedron ◽

10.1016/j.poly.2005.03.111 ◽

2005 ◽

Vol 24 (16-17) ◽

pp. 2364-2367 ◽

Cited By ~ 6

Author(s):

Eliseo Ruiz ◽

Joan Cano ◽

Santiago Alvarez

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Single Molecule ◽

Density Functional ◽

Theoretical Study ◽

Single Molecule Magnet ◽

Density Functional Methods ◽

Functional Methods

Download Full-text

Ethylene coordination, insertion, and chain transfer at a cationic aluminum center: A comparative study withAb Initio correlated level and density functional methods

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(20000415)21:5<398::aid-jcc6>3.0.co;2-i ◽

2000 ◽

Vol 21 (5) ◽

pp. 398-410 ◽

Cited By ~ 13

Author(s):

Giovanni Talarico ◽

Peter H. M. Budzelaar ◽

Anton W. Gal

Keyword(s):

Comparative Study ◽

Density Functional ◽

Chain Transfer ◽

Density Functional Methods ◽

Functional Methods

Download Full-text

Quantum Monte Carlo vs. Density Functional Methods for the Prediction of Relative Energies of Small Si-C Clusters

Acta Physica Polonica A ◽

10.12693/aphyspola.120.964 ◽

2011 ◽

Vol 120 (5) ◽

pp. 964-966 ◽

Cited By ~ 1

Author(s):

N. Gonzalez Szwacki ◽

J.A. Majewski

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Density Functional ◽

Density Functional Methods ◽

Functional Methods

Download Full-text

Comparative study of relativistic density functional methods applied to actinide species AcO22+and AcF6for Ac = U, Np

Journal of Computational Chemistry ◽

10.1002/jcc.10056 ◽

2002 ◽

Vol 23 (8) ◽

pp. 834-846 ◽

Cited By ~ 49

Author(s):

Maite García-Hernández ◽

Christa Lauterbach ◽

Sven Krüger ◽

Alexei Matveev ◽

Notker Rösch

Keyword(s):

Comparative Study ◽

Density Functional ◽

Density Functional Methods ◽

Functional Methods

Download Full-text

A comparative study on 4-(4-(3-mesityl-3-methylcyclobutyl)thiazole-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one: Experimental and density functional methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2014.12.088 ◽

2015 ◽

Vol 1086 ◽

pp. 109-117 ◽

Cited By ~ 4

Author(s):

Fatih Şen ◽

Öner Ekici ◽

Muharrem Dinçer ◽

Alaaddin Cukurovali

Keyword(s):

Comparative Study ◽

Density Functional ◽

Density Functional Methods ◽

Functional Methods

Download Full-text

A Comparative Study of Electron Densities in Carbon Monoxide Calculated from Conventional ab Initio and Density Functional Methods

The Journal of Physical Chemistry ◽

10.1021/j100079a017 ◽

1994 ◽

Vol 98 (28) ◽

pp. 6988-6994 ◽

Cited By ~ 21

Author(s):

Jian Wang ◽

Zheng Shi ◽

Russell J. Boyd ◽

Carlos A. Gonzalez

Keyword(s):

Carbon Monoxide ◽

Comparative Study ◽

Ab Initio ◽

Density Functional ◽

Electron Densities ◽

Density Functional Methods ◽

Functional Methods

Download Full-text

Relativistic Effects in Cationic Gold(I) Complexes: A Comparative Study of ab Initio Pseudopotential and Density Functional Methods

Organometallics ◽

10.1021/om00003a031 ◽

1995 ◽

Vol 14 (3) ◽

pp. 1284-1291 ◽

Cited By ~ 48

Author(s):

Jan Hrusak ◽

Roland H. Hertwig ◽

Detlef Schroeder ◽

Peter Schwerdtfeger ◽

Wolfram Koch ◽

...

Keyword(s):

Comparative Study ◽

Ab Initio ◽

Density Functional ◽

Relativistic Effects ◽

Density Functional Methods ◽

Functional Methods ◽

Cationic Gold

Download Full-text