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Title: Importance of high-angular-momentum channels in pseudopotentials for quantum Monte Carlo

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
; ;

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Energy Materials Center at Cornell (EMC2)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0001086
OSTI ID:
1384352
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 12; Related Information: Emc2 partners with Cornell University (lead); Lawrence Berkeley National Laboratory; ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

References (37)

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Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar journal May 2001
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Quantum Monte Carlo simulations of solids journal January 2001
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Energy-consistent pseudopotentials for quantum Monte Carlo calculations journal June 2007
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QWalk: A quantum Monte Carlo program for electronic structure journal May 2009
Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide journal July 2001
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal April 1990
The statistical error of green's function Monte Carlo journal June 1986
First-principles nonlocal-pseudopotential approach in the density-functional formalism: Development and application to atoms journal November 1978
Phaseless auxiliary-field quantum Monte Carlo calculations with plane waves and pseudopotentials: Applications to atoms and molecules journal June 2007
Jastrow correlation factor for atoms, molecules, and solids journal December 2004
Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations journal October 2008
Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions journal March 2007
Accuracy of the pseudopotential approximation in ab initio theoretical spectroscopies journal December 2008
A soft Hartree–Fock pseudopotential for carbon with application to quantum Monte Carlo journal August 1998
Phase transformation in Si from semiconducting diamond to metallic β -Sn phase in QMC and DFT under hydrostatic and anisotropic stress journal July 2010
Generalized norm-conserving pseudopotentials journal August 1989
Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects journal September 2006
Continuum variational and diffusion quantum Monte Carlo calculations journal December 2009
Optimized pseudopotentials journal January 1990
Beyond the locality approximation in the standard diffusion Monte Carlo method journal October 2006
Efficient pseudopotentials for plane-wave calculations journal January 1991

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