Search Results for “Quantum Monte carlo ”

Center for Computational Quantum Physics
May 19, 2020

Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure

Center for Computational Quantum Physics
May 19, 2020

Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo

Center for Computational Quantum Physics
May 19, 2020

Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo

Center for Computational Quantum Physics
May 19, 2020

Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo

Center for Computational Quantum Physics
May 19, 2020

Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition

Center for Computational Quantum Physics
May 19, 2020

On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules

Center for Computational Quantum Physics
May 19, 2020

Local embedding and effective downfolding in the auxiliary-field quantum Monte Carlo method