Search Results for “Quantum Monte carlo ”

August 12, 2019

Emanuel Gull: Inchworm Quantum Monte Carlo for Real-Time Dynamics

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
June 14, 2023

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

Center for Computational Quantum Physics
March 23, 2022

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

Center for Computational Quantum Physics
March 23, 2022

Overcoming barriers to scalability in variational 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
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
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