Search Results for “Quantum Monte carlo ”

Center for Computational Quantum Physics
March 24, 2023

Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo

Center for Computational Quantum Physics
May 06, 2020

Metal-Insulator and Magnetic Phase Diagram of Ca2RuO4 from Auxiliary Field Quantum Monte Carlo and Dynamical Mean Field Theory

Center for Computational Quantum Physics
May 19, 2020

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

Center for Computational Quantum Physics
April 18, 2025

Computation of forces and stresses in solids: towards accurate structural optimizations with auxiliary-field quantum Monte Carlo

Center for Computational Quantum Physics
April 18, 2025

Interfacing Branching Random Walks with Metropolis Sampling: Constraint Release in Auxiliary-Field Quantum Monte Carlo

Center for Computational Quantum Physics
May 19, 2020

Biexciton Condensation in Electron-hole Doped Hubbard Bilayers — A Sign-Problem-Free Quantum Monte Carlo Study

Center for Computational Quantum Physics
May 19, 2020

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

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

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

Center for Computational Quantum Physics
May 19, 2020

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