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Title: Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials

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Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:
SC0001303; AC05-00OR22725
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 16; Related Information: CHORUS Timestamp: 2017-04-04 22:13:25; Journal ID: ISSN 2469-9950
American Physical Society
Country of Publication:
United States

Citation Formats

Ma, Fengjie, Zhang, Shiwei, and Krakauer, Henry. Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.165103.
Ma, Fengjie, Zhang, Shiwei, & Krakauer, Henry. Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials. United States. doi:10.1103/PhysRevB.95.165103.
Ma, Fengjie, Zhang, Shiwei, and Krakauer, Henry. Tue . "Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials". United States. doi:10.1103/PhysRevB.95.165103.
title = {Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials},
author = {Ma, Fengjie and Zhang, Shiwei and Krakauer, Henry},
abstractNote = {},
doi = {10.1103/PhysRevB.95.165103},
journal = {Physical Review B},
number = 16,
volume = 95,
place = {United States},
year = {Tue Apr 04 00:00:00 EDT 2017},
month = {Tue Apr 04 00:00:00 EDT 2017}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1103/PhysRevB.95.165103

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Cited by: 1work
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  • We report on the first successful attempt to apply the auxiliary-field quantum Monte Carlo technique to the calculation of ground-state properties of systems of many electrons interacting via a Coulomb potential. We have been able to substantially reduce the huge statistical fluctuations arising from the repulsive, long-range character of the interactions, which had so far hindered the application of this method to [ital realistic] Hamiltonians for atoms, molecules, and solids. Our technique is demonstrated with calculations of ground-state properties of the simplest molecular and solid-state systems, i.e., the H[sub 2] molecule and the homogeneous electron gas.
  • We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis and apply it to molecular systems with Gaussian basis sets. QMC methods in general scale favorably with the system size as a low power. A QMC approach with auxiliary fields, in principle, allows an exact solution of the Schroedinger equation in the chosen basis. However, the well-known sign/phase problem causes the statistical noise to increase exponentially. The phaseless method controls this problem by constraining the paths in the auxiliary-field path integrals with an approximate phase condition that depends on a trial wave function. Inmore » the present calculations, the trial wave function is a single Slater determinant from a Hartree-Fock calculation. The calculated all-electron total energies show typical systematic errors of no more than a few millihartrees compared to exact results. At equilibrium geometries in the molecules we studied, this accuracy is roughly comparable to that of coupled cluster with single and double excitations and with noniterative triples [CCSD(T)]. For stretched bonds in H{sub 2}O, our method exhibits a better overall accuracy and a more uniform behavior than CCSD(T)« less
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  • Quantum Monte Carlo (QMC) algorithms have long relied on Jastrow factors to incorporate dynamic correlation into trial wave functions. While Jastrow-type wave functions have been widely employed in real-space algorithms, they have seen limited use in second-quantized QMC methods, particularly in projection methods that involve a stochastic evolution of the wave function in imaginary time. Here we propose a scheme for generating Jastrow-type correlated trial wave functions for auxiliary-field QMC methods. The method is based on decoupling the two-body Jastrow into one-body projectors coupled to auxiliary fields, which then operate on a single determinant to produce a multideterminant trial wavemore » function. We demonstrate that intelligent sampling of the most significant determinants in this expansion can produce compact trial wave functions that reduce errors in the calculated energies. Lastly, our technique may be readily generalized to accommodate a wide range of two-body Jastrow factors and applied to a variety of model and chemical systems.« less
  • Cited by 1