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A Projector Quantum Monte Carlo Method for non-linear wavefunctions
Lauretta R. Schwarz, A. Alavi, George H. Booth
We reformulate the projected imaginary-time evolution of Full Configuration Interaction Quantum Monte Carlo in terms of a Lagrangian minimization. This naturally leads to the admis…
Assessment of Multireference Approaches to Explicitly Correlated Full Configuration Interaction Quantum Monte Carlo
Jennifer Kersten, George H. Booth, Ali Alavi
The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbita…
From plane waves to local Gaussians for the simulation of correlated periodic systems
George H. Booth, Theodoros Tsatsoulis, Garnet Kin-Lic Chan +1
We present a simple, robust and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computati…