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Title: Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

Journal Article · · Journal of Chemical Theory and Computation
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [4]
  1. Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544, United States
  2. AI for Science Institute, Beijing 100080, People’s Republic of China, DP Technology, Beijing 100080, People’s Republic of China
  3. AI for Science Institute, Beijing 100080, People’s Republic of China, Center for Machine Learning Research, School of Mathematical Sciences, Peking University, Beijing 100084, People’s Republic of China
  4. Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544, United States, Department of Chemistry, Department of Physics, Princeton Institute for the Science and Technology of Materials, Princeton University, Princeton, New Jersey 08544, United States

Not Available

Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0019394
OSTI ID:
1970400
Alternate ID(s):
OSTI ID: 1992289; OSTI ID: 1994168
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 14 Vol. 19; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (63)

Simplifications in the generation and transformation of two-electron integrals in molecular calculations journal October 1977
Benchmark variational coupled cluster doubles results journal November 2000
Solving many-electron Schrödinger equation using deep neural networks journal December 2019
The phase diagram of the Hubbard model by Variational Auxiliary Field quantum Monte Carlo preprint January 2021
Quantum Monte Carlo Approaches for Correlated Systems book November 2017
From the Quantum Approximate Optimization Algorithm to a Quantum Alternating Operator Ansatz journal February 2019
Quantum Monte Carlo Method using Phase-Free Random Walks with Slater Determinants journal April 2003
Auxiliary field Monte-Carlo for quantum many-body ground states journal April 1986
On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals journal March 1950
Density matrix formulation for quantum renormalization groups journal November 1992
State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve journal October 2004
An Introduction to MCMC for Machine Learning journal January 2003
Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions journal July 2021
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods journal December 1966
An efficient internally contracted multiconfiguration–reference configuration interaction method journal November 1988
Ground State of the Electron Gas by a Stochastic Method journal August 1980
Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition journal April 2019
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach journal May 1980
Stability conditions and nuclear rotations in the Hartree-Fock theory journal November 1960
The ‘tailored’ CCSD(T) description of the automerization of cyclobutadiene journal January 2011
Off-Diagonal Wave Function Monte Carlo Studies of Hubbard Model I journal November 1998
Reduced scaling in electronic structure calculations using Cholesky decompositions journal June 2003
Explicitly antisymmetrized neural network layers for variational Monte Carlo simulation preprint January 2021
A Quantum Approximate Optimization Algorithm preprint January 2014
Ab initio solution of the many-electron Schrödinger equation with deep neural networks journal September 2020
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory journal March 2017
Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction journal March 1955
A Conceptual Introduction to Hamiltonian Monte Carlo preprint January 2017
Deep-neural-network solution of the electronic Schrödinger equation journal September 2020
Deep Residual Learning for Image Recognition conference June 2016
A new determinant-based full configuration interaction method journal November 1984
Gaussian Error Linear Units (GELUs) preprint January 2016
Constrained path Monte Carlo method for fermion ground states journal March 1997
A random‐walk simulation of the Schrödinger equation: H + 3 journal August 1975
Computational Complexity and Fundamental Limitations to Fermionic Quantum Monte Carlo Simulations journal May 2005
The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene journal September 2020
On the product of semi-groups of operators journal April 1959
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space journal January 2009
Generalized Hartree–Fock Description of Molecular Dissociation
  • Jiménez-Hoyos, Carlos A.; Henderson, Thomas M.; Scuseria, Gustavo E.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 9 https://doi.org/10.1021/ct200345a
journal July 2011
Limits on the activation parameters for automerization of cyclobutadiene-1,2-d2 journal November 1982
Linearized auxiliary fields Monte Carlo technique: Efficient sampling of the fermion sign journal December 2011
Crossover from Weakly to Strongly Correlated Regions in the Two-dimensional Hubbard Model — Off-diagonal Wave Function Monte Carlo Studies of Hubbard Model II — journal November 2016
Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First‐Row Atoms journal October 1970
P y SCF: the Python-based simulations of chemistry framework : The PySCF program
  • Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1340
journal September 2017
Monte Carlo simulation of a many-fermion study journal October 1977
Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method journal May 2018
Helium at zero temperature with hard-sphere and other forces journal May 1974
Symmetry in auxiliary-field quantum Monte Carlo calculations journal September 2013
A Novel Technique for the Simulation of Interacting Fermion Systems journal April 1989
Applicability of coupled-pair theories to quasidegenerate electronic states: A model study journal November 1980
Making trotters sprint: A variational imaginary time ansatz for quantum many-body systems journal September 2019
Machine-learning-assisted modeling journal July 2021
Superconductivity and antiferromagnetism in the two-dimensional Hubbard model: A variational study journal November 2007
Ab initio quantum chemistry using the density matrix renormalization group journal March 1999
Note on an Approximation Treatment for Many-Electron Systems journal October 1934
Quantum Monte Carlo for molecules: Green’s function and nodal release journal December 1984
Relationship between d-Dimensional Quantal Spin Systems and (d+1)-Dimensional Ising Systems: Equivalence, Critical Exponents and Systematic Approximants of the Partition Function and Spin Correlations journal November 1976
Calculation of Partition Functions journal July 1959
Progress towards practical quantum variational algorithms journal October 2015
The Ground State Electronic Energy of Benzene journal October 2020
Bond breaking with auxiliary-field quantum Monte Carlo journal October 2007
Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling journal August 2016
Second-order perturbation theory with a CASSCF reference function journal July 1990