29 citations · 58 across the 6 of their papers we have counts for
5 papers · 1 filter
Selecting optimal unrestricted Hartree-Fock trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo: Accuracy and limitations in modeling three iron-sulfur clusters
Don Danilov, Brad Ganoe, Leon Otis +3
Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has emerged as a promising electronic structure method for correlated electronic systems. However, the quality of its predi…
A scalable route to first-order response properties with correlated sampling phaseless auxiliary-field quantum Monte Carlo
Leon Otis, Sri Gudivada, Marvin Friede +1
To make useful connections with experimental measurements, correlated electronic structure theories must accurately predict chemical properties in addition to energies. We present…
Optimization stability in excited state-specific variational Monte Carlo
Leon Otis, Eric Neuscamman
We investigate the issue of optimization stability in variance-based state-specific variational Monte Carlo, discussing the roles of the objective function, the complexity of wave…
A Promising Intersection of Excited-State-Specific Methods from Quantum Chemistry and Quantum Monte Carlo
Leon Otis, Eric Neuscamman
We present a discussion of recent progress in excited-state-specific quantum chemistry and quantum Monte Carlo alongside a demonstration of how a combination of methods from these…
A hybrid approach to excited-state-specific variational Monte Carlo and doubly excited states
Leon Otis, Isaac M. Craig, Eric Neuscamman
We extend our hybrid linear-method/accelerated-descent variational Monte Carlo optimization approach to excited states and investigate its efficacy in double excitations. In additi…