5 papers
Excited State Mean-Field Theory without Automatic Differentiation
Luning Zhao, Eric Neuscamman
We present a formulation of excited state mean-field theory in which the derivatives with respect to the wave function parameters needed for wave function optimization (not to be c…
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo
P. R. C. Kent, Abdulgani Annaberdiyev, Anouar Benali +21
We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and rep…
A Density Functional Extension to Excited State Mean-Field Theory
Luning Zhao, Eric Neuscamman
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of…
A Blocked Linear Method for Optimizing Large Parameter Sets in Variational Monte Carlo
Luning Zhao, Eric Neuscamman
We present a modification to variational Monte Carlo's linear method optimization scheme that addresses a critical memory bottleneck while maintaining compatibility with both the t…
Equation of motion theory for excited states in variational Monte Carlo and the Jastrow antisymmetric geminal power in Hilbert space
Luning Zhao, Eric Neuscamman
An equation of motion formalism for excited states in variational Monte Carlo is derived and a pilot implementation for the Jastrow-modified antisymmetric geminal power is tested.…