Solving the electronic structure problem of molecules and solids to high accuracy is a major
challenge in quantum chemistry and condensed matter physics. The rapid emergence and …

Quantum-enhanced auxiliary field quantum Monte Carlo (QC-AFQMC) uses output from a
quantum computer to increase the accuracy of its classical counterpart. The algorithm …

Computations of chemical systems' equilibrium properties and non-equilibrium dynamics
have been suspected of being a" killer app" for quantum computers. This review highlights …

ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has
undergone substantial improvements since its initial release [Malone et al., J. Chem. Theory …

In this work, we report, for the first time, an implementation of fermionic auxiliary-field
quantum Monte Carlo (AFQMC) using matrix product state (MPS) trial wavefunctions …

Different electronic-structure methods were assessed for their ability to predict two important
properties of the industrially relevant chelating agent nitrilotriacetic acid (NTA): its selectivity …

Using trial wavefunctions prepared on quantum devices to reduce the bias of auxiliary-field
quantum Monte Carlo (QC-AFQMC) has established itself as a promising hybrid approach to …

For optimal accuracy, auxiliary-field quantum Monte Carlo (AFQMC) requires trial states
consisting of multiple Slater determinants. We develop an efficient algorithm to select the …

Quantum computing could impact various industries, with the automotive industry with many
computational challenges, from optimizing supply chains and manufacturing to vehicle …

The accuracy of phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be
systematically improved with better trial states. Using multi-Slater determinant trial states, ph …