4 papers
Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit
Jinghong Zhang, Meng-Fu Chen, Adam Rettig +5
Ab initio auxiliary-field quantum Monte Carlo (AFQMC) is a systematically improvable many-body method, but its application to extended solids has been severely limited by unfavorab…
Regularized Perturbation Theory for Ab initio Solids
Meng-Fu Chen, Jinghong Zhang, Hieu Q. Dinh +2
Second-order Moller-Plesset perturbation theory (MP2) for ab initio simulations of solids is often limited by divergence or over-correlation issues, particularly in metallic, narro…
Walking through Hilbert Space with Quantum Computers
Tong Jiang, Jinghong Zhang, Moritz K. A. Baumgarten +6
Computations of chemical systems' equilibrium properties and non-equilibrium dynamics have been suspected of being a "killer app" for quantum computers. This review highlights the…
Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures
Tong Jiang, Moritz K. A. Baumgarten, Pierre-François Loos +6
ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(…