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physics.chem-ph2023★ 10 cited
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…
physics.chem-ph2023★ 17 cited
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…