29 citations · 58 across the 6 of their papers we have counts for
7 papers
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…
Complementary First and Second Derivative Methods for Ansatz Optimization in Variational Monte Carlo
Leon Otis, Eric Neuscamman
We present a comparison between a number of recently introduced low-memory wave function optimization methods for variational Monte Carlo in which we find that first and second der…