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physics.comp-ph2022★ 14 cited
Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
Yixiao Chen, Linfeng Zhang, Weinan E +1
We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger equation for the electronic ground state. The method combines optimization from variationa…
physics.comp-ph2022★ 20 cited
Ab Initio Generalized Langevin Equation
Pinchen Xie, Roberto Car, Weinan E
We introduce a machine learning-based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables in materials and molecules.…