A Projector Quantum Monte Carlo Method for non-linear wavefunctions

• Published in: arXiv.org
• Main Authors: Schwarz, Lauretta R, Alavi, A, Booth, George H
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 22.03.2017
• Subjects: Computer simulation; Configuration interaction; Formulations; Graphene; Monte Carlo simulation; Neural networks; Optimization; Physics - Chemical Physics; Physics - Computational Physics; Physics - Strongly Correlated Electrons; Polynomials; Tensors; Wave functions
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.1610.09326

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 admission of polynomial complex wavefunction parameterizations, circumventing the exponential scaling of the approach. While previously these functions have traditionally inhabited the domain of Variational Monte Carlo, we consider recently developments for the identification of deep-learning neural networks to optimize this Lagrangian, which can be written as a modification of the propagator for the wavefunction dynamics. We demonstrate this approach with a form of Tensor Network State, and use it to find solutions to the strongly-correlated Hubbard model, as well as its application to a fully periodic ab-initio Graphene sheet. The number of variables which can be simultaneously optimized greatly exceeds alternative formulations of Variational Monte Carlo, allowing for systematic improvability of the wavefunction flexibility towards exactness for a number of different forms, whilst blurring the line between traditional Variational and Projector quantum Monte Carlo approaches.