Auxiliary field Monte Carlo for charged particles

The well-tempered auxiliary-field Monte Carlo.

The auxiliary-field Monte Carlo (AFMC) is a method for computing ground-state and excited-state energies and other properties of electrons in molecules. For a given basis set, AFMC is an approximation to full-configuration interaction and the accuracy is determined predominantly by an inverse temperature "beta" parameter. A considerable amount of the dynamical correlation energy is recovered ev...

A continuum, O(N) Monte Carlo algorithm for charged particles.

We introduce a Monte Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric field on an interpolating lattice. We discuss the theoretical justifications of the algorithm and show that it efficiently equilibrates model electrolytes and po...

Continuous-time auxiliary field Monte Carlo for quantum impurity models

Introduction. – The development of efficient numerical methods for solving quantum impurity models has been driven in recent years by the success of dynamical mean field theory (DMFT) [1–3] and its extensions. DMFT is an approximate framework for the study of fermionic lattice models, which replaces the lattice by a quantum impurity embedded in a self-consistent bath. Both cluster-extensions of...

Shifted-contour auxiliary-field Monte Carlo for molecular electronic structure

The shifted-contour auxiliary-field Monte Carlo ~SCAFMC! approach has been recently developed by Rom, Charutz and Neuhauser as an extension of the auxiliary-field Monte Carlo ~AFMC! method. AFMC replaces the difficult fully interacting electrons problem by an ensemble of simpler problems where the electrons interact with a fluctuating electric field but not with each other. SCAFMC is based on s...

15 Auxiliary-Field Quantum Monte Carlo for Correlated Electron Systems