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Title: Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations

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 wave 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.
Authors:
 [1] ;  [2] ;  [3]
  1. Univ. of California, Davis, CA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Brown Univ., Providence, RI (United States)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Report Number(s):
LLNL-JRNL-687063
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1701120
Grant/Contract Number:
AC52-07NA27344; 15-ERD-013
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 23; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1342009
Alternate Identifier(s):
OSTI ID: 1336857

Chang, Chia -Chen, Rubenstein, Brenda M., and Morales, Miguel A.. Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations. United States: N. p., Web. doi:10.1103/PhysRevB.94.235144.
Chang, Chia -Chen, Rubenstein, Brenda M., & Morales, Miguel A.. Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations. United States. doi:10.1103/PhysRevB.94.235144.
Chang, Chia -Chen, Rubenstein, Brenda M., and Morales, Miguel A.. 2016. "Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations". United States. doi:10.1103/PhysRevB.94.235144. https://www.osti.gov/servlets/purl/1342009.
@article{osti_1342009,
title = {Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations},
author = {Chang, Chia -Chen and Rubenstein, Brenda M. and Morales, Miguel A.},
abstractNote = {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 wave 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.},
doi = {10.1103/PhysRevB.94.235144},
journal = {Physical Review B},
number = 23,
volume = 94,
place = {United States},
year = {2016},
month = {12}
}