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20192025
most citedOn-the-fly machine learning force field generation: Application to melting points

688 citations

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physics.chem-ph2025★ 7 cited

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…