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- University of ViennaAT22 papers
- Toyota Central Research and Development Laboratories (Japan)JP3 papers
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- Los Alamos National LaboratoryUS2 papers
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4 papers · 1 filter
Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction
Zoran Sukurma, Martin Schlipf, Georg Kresse
For optimal accuracy, auxiliary-field quantum Monte Carlo (AFQMC) requires trial states consisting of multiple Slater determinants. We develop an efficient algorithm to select the…
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…