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Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids

Journal Article · · Physical Review B
 [1];  [2];  [1];  [3];  [4];  [5]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. Univ. de Toulouse, Toulouse (France). Lab. de Chimie et Physique Quantiques; Centre National de la Recherche Scientifique (CNRS), Toulouse (France)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
  5. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
+ Show Author Affiliations

Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. Here, we investigate the compatibility, strengths, and weaknesses of two such methods, namely, diffusion Monte Carlo (DMC) and auxiliary-field quantum Monte Carlo (AFQMC). The multideterminant trial wave functions employed in both approaches are generated using the configuration interaction using a perturbative selection made iteratively (CIPSI) technique. Complete basis-set full configuration interaction energies estimated with CIPSI are used as a reference in this comparative study between DMC and AFQMC. By focusing on a set of canonical finite–size solid-state systems, we show that both QMC methods can be made to systematically converge towards the same energy once basis-set effects and systematic biases have been removed. AFQMC shows a much smaller dependence on the trial wave function than DMC while simultaneously exhibiting a much larger basis-set dependence. We outline some of the remaining challenges and opportunities for improving these approaches.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); French National Research Agency (ANR)
Grant/Contract Number:
AC05-00OR22725; NA0003525; AC02-06CH11357; AC52-07NA27344
OSTI ID:
1684690
Alternate ID(s):
OSTI ID: 1738899
OSTI ID: 1772041
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 16 Vol. 102; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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