Automatic differentiation (AD) emerged as an integral part of machine learning, accelerating
model development by enabling gradient-based optimization without explicit analytical …

In this work, we introduce a differentiable implementation of the local natural orbital coupled
cluster (LNO-CC) method within the automatic differentiation framework of the PySCFAD …

We present a generalization of the phaseless auxiliary-field quantum Monte Carlo (AFQMC)
method to cavity quantum-electrodynamical (QED) matter systems. The method can be …

Correlated sampling has wide-ranging applications in Monte Carlo calculations. When
branching random walks are involved, as commonly found in many algorithms in quantum …

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 …

Generalized Hartree–Fock (GHF) is a long-established electronic structure method that can
lower the energy (compared to spin-restricted variants) by breaking physical wave function …

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 …