Density functional embedding for periodic and nonperiodic diffusion Monte Carlo calculations

Katharina Doblhoff-Dier; Geert-Jan Kroes; Florian Libisch

doi:10.1103/physrevb.98.085138

Density functional embedding for periodic and nonperiodic diffusion Monte Carlo calculations

Physical Review B ◽

10.1103/physrevb.98.085138 ◽

2018 ◽

Vol 98 (8) ◽

Cited By ~ 3

Author(s):

Katharina Doblhoff-Dier ◽

Geert-Jan Kroes ◽

Florian Libisch

Keyword(s):

Monte Carlo ◽

Density Functional ◽

Diffusion Monte Carlo ◽

Monte Carlo Calculations

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Diffusion Monte Carlo Calculations for Rare-earths: Hartree-Fock, Hybrid B3LYP, and Long-range Corrected LC-BLYP Functional

Universal Journal of Physics and Application ◽

10.13189/ujpa.2016.100102 ◽

2016 ◽

Vol 10 (1) ◽

pp. 5-10

Author(s):

Nagat Elkahwagy ◽

Atif Ismail ◽

S. M. A. Maize ◽

K. R. Mahmoud

Keyword(s):

Monte Carlo ◽

Long Range ◽

Rare Earths ◽

Diffusion Monte Carlo ◽

Hartree Fock ◽

Monte Carlo Calculations

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Diffusion Monte-Carlo Calculations of Quasi-Bound States of Rare Gas-Halogen Clusters: a Diabatic Approach

Quantum Systems in Chemistry and Physics Volume 2 - Progress in Theoretical Chemistry and Physics ◽

10.1007/0-306-48145-6_6 ◽

2005 ◽

pp. 93-102

Author(s):

C. García-Rizo ◽

M. I. Hernández ◽

A. García-Vela ◽

N. Halberstadt ◽

P. Villarreal ◽

...

Keyword(s):

Monte Carlo ◽

Bound States ◽

Rare Gas ◽

Diffusion Monte Carlo ◽

Monte Carlo Calculations

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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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Communication: A new ab initio potential energy surface for HCl–H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction

The Journal of Chemical Physics ◽

10.1063/1.4799231 ◽

2013 ◽

Vol 138 (12) ◽

pp. 121102 ◽

Cited By ~ 13

Author(s):

John S. Mancini ◽

Joel M. Bowman

Keyword(s):

Monte Carlo ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Zero Point ◽

Diffusion Monte Carlo ◽

Monte Carlo Calculations

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Diabatic diffusion Monte Carlo calculations of the energy and structure of the Cl 2 He n ( n =1–10) clusters

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00232-8 ◽

1999 ◽

Vol 493 (1-3) ◽

pp. 125-132 ◽

Cited By ~ 5

Author(s):

C. Garcı́a-Rizo ◽

M.I. Hernández ◽

A. Garcı́a-Vela ◽

P. Villarreal ◽

G. Delgado-Barrio

Keyword(s):

Monte Carlo ◽

Diffusion Monte Carlo ◽

Monte Carlo Calculations

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Diffusion Monte Carlo Calculations of Zero-Point Structures of Partially Deuterated Isotopologues of H7+

The Journal of Physical Chemistry B ◽

10.1021/jp501371z ◽

2014 ◽

Vol 118 (28) ◽

pp. 8221-8226 ◽

Cited By ~ 3

Author(s):

Chen Qu ◽

Joel M. Bowman

Keyword(s):

Monte Carlo ◽

Zero Point ◽

Diffusion Monte Carlo ◽

Monte Carlo Calculations

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Accurate determination of the interaction betweenΛhyperons and nucleons from auxiliary field diffusion Monte Carlo calculations

Physical Review C ◽

10.1103/physrevc.89.014314 ◽

2014 ◽

Vol 89 (1) ◽

Cited By ~ 62

Author(s):

D. Lonardoni ◽

F. Pederiva ◽

S. Gandolfi

Keyword(s):

Monte Carlo ◽

Accurate Determination ◽

Auxiliary Field ◽

Diffusion Monte Carlo ◽

Monte Carlo Calculations ◽

Field Diffusion

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Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects

Physical Review B ◽

10.1103/physrevb.74.121102 ◽

2006 ◽

Vol 74 (12) ◽

Cited By ~ 113

Author(s):

Enrique R. Batista ◽

Jochen Heyd ◽

Richard G. Hennig ◽

Blas P. Uberuaga ◽

Richard L. Martin ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Diffusion Monte Carlo ◽

Functional Theory ◽

Total Energies ◽

Hybrid Density Functional

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H2on corrugated graphene: Diffusion Monte Carlo calculations

Physical Review B ◽

10.1103/physrevb.88.041406 ◽

2013 ◽

Vol 88 (4) ◽

Cited By ~ 10

Author(s):

M. C. Gordillo

Keyword(s):

Monte Carlo ◽

Diffusion Monte Carlo ◽

Monte Carlo Calculations

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Computation of nodal surfaces in fixed-node diffusion Monte Carlo calculations using a genetic algorithm

Physical Chemistry Chemical Physics ◽

10.1039/c0cp00373e ◽

2010 ◽

Vol 12 (39) ◽

pp. 12450 ◽

Cited By ~ 7

Author(s):

Jordan A. Ramilowski ◽

David Farrelly

Keyword(s):

Genetic Algorithm ◽

Monte Carlo ◽

Diffusion Monte Carlo ◽

Monte Carlo Calculations ◽

Nodal Surfaces ◽

Fixed Node

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