Targeting Excited States with Quantum Monte Carlo - IPAM at UCLA

Explore a 27-minute lecture on targeting excited states with quantum Monte Carlo presented by Claudia Filippi from Universiteit Twente at IPAM's Monte Carlo and Machine Learning Approaches in Quantum Mechanics Workshop. Delve into the application of real-space quantum Monte Carlo methods for excited states, focusing on properties beyond total energies. Discover the performance of these methods when combined with various Jastrow-Slater wave functions and optimized variational and structural parameters. Examine the use of selected-configuration-interaction schemes for generating compact determinantal components, leading to efficient and accurate computations of ground- and excited-state structures and excitation energies at the variational Monte Carlo level. Investigate different variational principles in quantum Monte Carlo for targeting states involved in excitations. Gain insights into the challenges and advancements in this field, applicable to increasingly large molecular systems.