P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

The workhorse method of computational materials science is undeniably the density
functional theory (DFT) in the Kohn-Sham framework of approximate exchange and …

We present NECI, a state-of-the-art implementation of the Full Configuration Interaction
Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of …

We investigate the viability of the phaseless finite-temperature auxiliary-field quantum Monte
Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a …

The many-body simulation of quantum systems is an active field of research that involves
several different methods targeting various computing platforms. Many methods commonly …

We systematically investigate finite-size effects in the dynamic structure factor S (q, ω) of the
uniform electron gas obtained via the analytic continuation of ab initio path integral Monte …

Unitary coupled cluster (UCC), originally developed as a variational alternative to the
popular traditional coupled cluster method, has seen a resurgence as a functional form for …

We develop an efficient algorithm, coordinate descent FCI (CDFCI), for the electronic
structure ground-state calculation in the configuration interaction framework. CDFCI solves …

TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations
of both molecular and bulk electronic systems. The code implements two types of well …

High-quality excitation generators are crucial to the effectiveness of coupled cluster Monte
Carlo (CCMC) and full configuration interaction Quantum Monte Carlo (FCIQMC) …