17 citations · 35 across the 5 of their papers we have counts for
5 papers
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…
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…
Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
Amir Taheridehkordi, Martin Schlipf, Zoran Sukurma +3
We implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore the accuracy and the feasibility of app…
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules
Z. Sukurma, M. Schlipf, M. Humer +2
We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with re…
Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and Projector Augmented-wave methods
Moritz Humer, Michael E. Harding, Martin Schlipf +4
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves…