2 papers
physics.comp-ph2026
Auxiliary field quantum Monte Carlo at the basis set limit: application to lattice constants
Moritz Humer, Martin Schlipf, Zoran Sukurma +2
We present a plane-wave (PW) implementation of the auxiliary-field quantum Monte Carlo (AFQMC) method within the projector augmented-wave (PAW) formalism in the Vienna ab initio Si…
physics.chem-ph2024
Towards Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo
Zoran Sukurma, Martin Schlipf, Moritz Humer +2
We report modifications of the ph-AFQMC algorithm that allow the use of large time steps and reliable time step extrapolation. Our modified algorithm eliminates size-consistency er…