Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

Bulletin of the American Physical Society

Accelerating the use of multi-determinant trial wave functions in auxiliary-field quantum Monte Carlo calculations

Hao Shi, Shiwei Zhang

Published Mar 9, 2018• 1 citation
OpenAlex

Related papers

Auxiliary-field based trial wave functions in quantum Monte Carlo simulations

Chia‐Chen Chang, Brenda M. Rubenstein, Miguel A. Morales

Bulletin of the American Physical Society•Mar 16, 2016•0 citations

Quantum Monte Carlo Calculations with Multi-Reference Trial Wave Functions

Heinz‐Jürgen Flad, Michel Caffarel, Andreas Savin B

Recent advances in computational•May 1, 1997•18 citations

Taming the sign problem in auxiliary field quantum Monte Carlo using accurate trial wave functions

Ankit Mahajan, Sandeep Sharma

We explore different ways of incorporating accurate trial wave functions into free projection auxiliary field quantum Monte Carlo (fp-AFQMC). Trial states employed include coupled cluster singles and doubles, multi-Slater, and symmetry projected mean-field wave functions. We adapt a recently proposed fast multi-Slater local energy evaluation algorithm for fp-AFQMC, making the use of long expansions from selected configuration interaction methods feasible. We demonstrate how these trial wave functions serve to mitigate the sign problem and accelerate convergence in quantum chemical problems, allowing the application of fp-AFQMC to systems of substantial sizes. Our calculations on the widely studied $\text{Cu}_2\text{O}_2^{2+}$ model system show that many previously reported isomerization energies differ substantially from the near-exact fp-AFQMC value.

arXiv:2104.06597•Apr 14, 2021•0 citations

Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions

Ankit Mahajan, Sandeep Sharma

We explore different ways of incorporating accurate trial wave functions into free projection auxiliary-field quantum Monte Carlo (fp-AFQMC). States employed include coupled-cluster singles and doubles, multi-Slater, and symmetry-projected mean-field wave functions. We adapt a recently proposed fast multi-Slater local energy evaluation algorithm for fp-AFQMC, making the use of long expansions from selected configuration interaction methods feasible. We demonstrate how these wave functions serve to mitigate the sign problem and accelerate convergence in quantum chemical problems, allowing the application of fp-AFQMC to systems of substantial sizes. Our calculations on the widely studied model Cu 2 O 2 2+ system show that many previously reported isomerization energies differ substantially from the near-exact fp-AFQMC value.

Journal of Chemical Theory and Computation•Jul 7, 2021•43 citations

QUANTUM MONTE CARLO SIMULATION BY AUXILIARY FIELDS

Sandro Sorella

WORLD SCIENTIFIC eBooks•Dec 1, 1993•0 citations

Multi-determinant generalized Hartree-Fock wave functions in Monte Carlo calculations

Chia‐Chen Chang, Miguel A. Morales

The quantum Monte Carlo algorithm is arguably one of the most powerful computational many-body methods, enabling accurate calculation of many properties in interacting quantum systems. In the presence of the so-called sign problem, the algorithm typically relies on trial wave functions to eliminate the exponential decay of signal-to-noise ratio, usually at the expense of a bias in the result. The quality of the trial state therefore is critical for accurate simulations. In this work, benchmark results of the ground state auxiliary-field quantum Monte Carlo method are reported for the Hubbard model on several geometries. We demonstrate that when multi-determinant generalized Hartree-Fock states are used as trial wave functions, the systematic errors can be systematically reduced to a low level and the results compare favorably with the exact diagonalization data.

arXiv:1711.02154•Nov 6, 2017•4 citations
We explore different ways of incorporating accurate trial wave functions into free projection auxiliary field quantum Monte Carlo (fp-AFQMC). Trial states employed include coupled cluster singles and doubles, multi-Slater, and symmetry projected mean-field wave functions. We adapt a recently proposed fast multi-Slater local energy evaluation algorithm for fp-AFQMC, making the use of long expansions from selected configuration interaction methods feasible. We demonstrate how these trial wave functions serve to mitigate the sign problem and accelerate convergence in quantum chemical problems, allowing the application of fp-AFQMC to systems of substantial sizes. Our calculations on the widely studied Cu2O22+\text{Cu}_2\text{O}_2^{2+}Cu2​O22+​ model system show that many previously reported isomerization energies differ substantially from the near-exact fp-AFQMC value.
We explore different ways of incorporating accurate trial wave functions into free projection auxiliary-field quantum Monte Carlo (fp-AFQMC). States employed include coupled-cluster singles and doubles, multi-Slater, and symmetry-projected mean-field wave functions. We adapt a recently proposed fast multi-Slater local energy evaluation algorithm for fp-AFQMC, making the use of long expansions from selected configuration interaction methods feasible. We demonstrate how these wave functions serve to mitigate the sign problem and accelerate convergence in quantum chemical problems, allowing the application of fp-AFQMC to systems of substantial sizes. Our calculations on the widely studied model Cu 2 O 2 2+ system show that many previously reported isomerization energies differ substantially from the near-exact fp-AFQMC value.
The quantum Monte Carlo algorithm is arguably one of the most powerful computational many-body methods, enabling accurate calculation of many properties in interacting quantum systems. In the presence of the so-called sign problem, the algorithm typically relies on trial wave functions to eliminate the exponential decay of signal-to-noise ratio, usually at the expense of a bias in the result. The quality of the trial state therefore is critical for accurate simulations. In this work, benchmark results of the ground state auxiliary-field quantum Monte Carlo method are reported for the Hubbard model on several geometries. We demonstrate that when multi-determinant generalized Hartree-Fock states are used as trial wave functions, the systematic errors can be systematically reduced to a low level and the results compare favorably with the exact diagonalization data.