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 …

Abstract Quantum Monte Carlo methods represent a powerful and broadly applicable
computational tool for finding very accurate solutions of the stationary Schrödinger equation …

An inhomogeneous backflow transformation for many-particle wave functions is presented
and applied to electrons in atoms, molecules, and solids. We report variational and diffusion …

The uniform electron gas or UEG (also known as jellium) is one of the most fundamental
models in condensed‐matter physics and the cornerstone of the most popular …

We investigate the accuracy of trial wave functions for quantum Monte Carlo based on
Pfaffian functional form with singlet and triplet pairing. Using a set of first row atoms and …

Quantum Monte Carlo (QMC) is a stochastic method that has been particularly successful for
ground-state electronic structure calculations but mostly unexplored for the computation of …

Reliability of quantum-chemical calculations based upon the density functional theory and
its 1-matrix counterpart hinges upon minimizing the extent of empirical parameterization in …

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 …

Electron vortices emerging in the amplitude of the ionization of an atom by an isolated few-
cycle, circularly polarized electromagnetic pulse are analyzed in the multiphoton regime. We …

Due to their diverse nature, the faithful description of excited states within electronic structure
theory methods remains one of the grand challenges of modern theoretical chemistry …