This topical review describes the methodology of continuum variational and diffusion
quantum Monte Carlo calculations. These stochastic methods are based on many-body …

As the name implies, Monte Carlo (MC) methods employ random numbers to solve
problems. The range of problems that may be treated by MC is substantial; these include …

Obtaining an accurate ground state wave function is one of the great challenges in the
quantum many-body problem. In this Letter, we propose a new class of wave functions …

We report a systematic study of the weak chemical bond between two benzene molecules.
We first show that it is possible to obtain a very good description of the C 2 dimer and the …

A new quantum Monte Carlo (QMC) method is used to calculate exact, full configuration-
interaction (FCI) energies of the neutral and cationic elements from Li to Mg, in a family of …

We describe QWalk, a new computational package capable of performing quantum Monte
Carlo electronic structure calculations for molecules and solids with many electrons. We …

Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density
functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the …

We review the use of continuum quantum Monte Carlo (QMC) methods for the calculation of
energy gaps from first principles, and present a broad set of excited-state calculations …

All-electron variational and diffusion quantum Monte Carlo calculations of the ground state
energies of the first row atoms (from Li to Ne) are reported. The authors use trial wave …

Simulations of complex systems have seen rapid progress over the last decade not only due
to the continuous acceleration of computer resources but also due to improvements of …