Physical Chemistry Seminar — Brooke Bonar

About the event

Title: A Review of Phaseless Auxiliary Field Quantum Monte Carlo for Thermochemical Calculations

Abstract: Auxiliary field quantum Monte Carlo (AFQMC) is a stochastic method which offers great potential to solve persisting issues in thermochemical calculations of actinides. Actinides exhibit strong relativistic affects, making it necessary to integrate both mass velocity and spin-orbit effects into the Hamiltonian to accurately determine their thermochemical properties. In addition, recent theoretical studies indicate that late actinide oxide complexes require computationally expensive multideterminant calculations. Current methods are not suited for these calculations. AFQMC can tackle the evaluation of the many electron, multidimensional integrals involved in solutions of the Schrödinger equation. AFQMC offers particular utility for computing beyond the mean field approximation, allowing for the inclusion of electron correlation with multideterminant wavefunctions. This talk will offer an introduction to AFQMC and discuss recent results of 3D transition metal containing diatomic molecules to current coupled cluster methods and experiment.