Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo

Abstract

The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger equation in atoms, molecules, solids, and a variety of model systems by stochastic sampling. We introduce the theory and formalism behind this framework, briefly discuss the key technical steps that turn it into an effective and practical computational method, present several illustrative results, and conclude with comments on the prospects of ab initio computation by this framework.

Chapter in: W. Andreoni, S. Yip (eds.) Handbook of Materials Modeling. Springer, Cham

References in corpus (13)

• Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
• Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
• Phaseless auxiliary-field quantum Monte Carlo calculations with planewaves and pseudopotentials--applications to atoms and molecules
• Coupling quantum Monte Carlo and independent-particle calculations: self-consistent constraint for the sign problem based on density or density matrix
• Quantum Monte Carlo calculations in solids with downfolded Hamiltonians
• Computation of ground-state properties in molecular systems: back-propagation with auxiliary-field quantum Monte Carlo
• The Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene
• The Hartree-Fock ground state of the three-dimensional electron gas
• Many-body computations by stochastic sampling in Hartree-Fock-Bogoliubov space
• Correlation effects in the ground state of trapped atomic Bose gases
• CPMC-Lab: A Matlab Package for Constrained Path Monte Carlo Calculations
• A study of H+H${}_2$ and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with planewave and Gaussian basis sets
• Accurate computations of Rashba spin-orbit coupling in interacting systems: from the Fermi gas to real materials

Cited by in corpus (8)

• On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
• Excited states with selected CI-QMC: chemically accurate excitation energies and geometries
• Finite Temperature Auxiliary Field Quantum Monte Carlo in the Canonical Ensemble
• Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations
• Electronic structure and optical properties of quantum crystals from first principles calculations in the Born-Oppenheimer approximation
• The Role of High-Order Electron Correlation Effects in a Model System for Non-valence Correlation-bound Anions
• The Fractal-Lattice Hubbard Model
• Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification