We have developed “soft” ab initio Hartree–Fock pseudopotentials for Be–Ne and Al–Ar that avoid singularities at the electron-nuclear cusp. The absence of these singularities is a desired feature for quantum Monte Carlo (QMC) calculations, because it considerably reduces local energy fluctuations when sampling the QMC wave function. A modified procedure for obtaining soft pseudopotentials is introduced. Stability of QMC calculations with the developed pseudopotentials is demonstrated by the ability to use larger time steps for comparable accuracy with the previously available pseudopotentials. As expected, ionization potentials and electron affinities computed using the present approach compare very favorably with other Hartree–Fock pseudopotential methods.
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8 May 2001
Research Article|
May 08 2001
Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar
Ivan Ovcharenko;
Ivan Ovcharenko
Department of Chemistry, University of California, Berkeley, California 94720
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Alán Aspuru-Guzik;
Alán Aspuru-Guzik
Department of Chemistry, University of California, Berkeley, California 94720
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William A. Lester, Jr.
William A. Lester, Jr.
Department of Chemistry, University of California, Berkeley, California 94720
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Ivan Ovcharenko
Alán Aspuru-Guzik
William A. Lester, Jr.
Department of Chemistry, University of California, Berkeley, California 94720
J. Chem. Phys. 114, 7790–7794 (2001)
Article history
Received:
November 29 2000
Accepted:
February 22 2001
Citation
Ivan Ovcharenko, Alán Aspuru-Guzik, William A. Lester; Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar. J. Chem. Phys. 8 May 2001; 114 (18): 7790–7794. https://doi.org/10.1063/1.1364680
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