The variational method complemented with the use of explicitly correlated Gaussian basis
functions is one of the most powerful approaches currently used for calculating the …

The electronic Schrödinger equation can only be solved analytically for the hydrogen atom,
and the numerically exact full configuration-interaction method is exponentially expensive in …

Given access to accurate solutions of the many-electron Schrödinger equation, nearly all
chemistry could be derived from first principles. Exact wave functions of interesting chemical …

Since the early work of Hylleraas on the helium atom, 1 it has been common knowledge that,
to accurately account for the interaction between the electrons in an atom or a molecule …

QMCPACK is an open source quantum Monte Carlo package for ab initio electronic
structure calculations. It supports calculations of metallic and insulating solids, molecules …

Despite the great success that theoretical approaches based on density functional theory
have in describing properties of solid compounds, accurate predictions of the enthalpies of …

Finding accurate solutions to the Schrödinger equation is the key unsolved challenge of
computational chemistry. Given its importance for the development of new chemical …

Defining accurate and compact trial wavefunctions leading to small statistical and fixed-node
errors in quantum Monte Carlo (QMC) calculations is still a challenging problem. Here we …

Quantum Monte Carlo (QMC) methods have received considerable attention over past
decades due to their great promise for providing a direct solution to the many-body …

In this paper, we report a fully ab initio variational Monte Carlo study of the linear and
periodic chain of hydrogen atoms, a prototype system providing the simplest example of …