A Blocked Linear Method for Optimizing Large Parameter Sets in Variational Monte Carlo

Journal of Chemical Theory and Computation
Luning Zhao, Eric Neuscamman

Abstract

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 traditional ground state variational principle and our recently introduced variational principle for excited states. For wave function ansatzes with tens of thousands of variables, our modification reduces the required memory per parallel process from tens of gigabytes to hundreds of megabytes, making the methodology a much better fit for modern supercomputer architectures in which data communication and per-process memory consumption are primary concerns. We verify the efficacy of the new optimization scheme in small molecule tests involving both the Hilbert space Jastrow antisymmetric geminal power ansatz and real space multi-Slater Jastrow expansions. Satisfied with its performance, we have added the optimizer to the QMCPACK software package, with which we test a systematically convergent, nonperturbative approach to excitation energies on the example of a Mott-insulating hydrogen ring.

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Dec 14, 2016·Journal of Chemical Theory and Computation·Luning Zhao, Eric Neuscamman
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Citations

Mar 28, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jeongnim KimLuning Zhao
Jun 28, 2019·Physical Chemistry Chemical Physics : PCCP·Leon Otis, Eric Neuscamman
Dec 12, 2019·The Journal of Chemical Physics·Ankit MahajanSandeep Sharma
Nov 4, 2017·The Journal of Chemical Physics·Paul J RobinsonEric Neuscamman
Jan 17, 2020·The Journal of Chemical Physics·Iliya SabzevariSandeep Sharma
Jan 9, 2019·Journal of Chemical Theory and Computation·Brett Van Der GoetzEric Neuscamman
Feb 1, 2019·The Journal of Physical Chemistry. a·Sergio D Pineda Flores, Eric Neuscamman
Nov 16, 2017·Journal of Chemical Theory and Computation·Jacqueline A R Shea, Eric Neuscamman
Dec 29, 2020·The Journal of Physical Chemistry Letters·Janus J Eriksen
Aug 9, 2019·Journal of Chemical Theory and Computation·Lan Nguyen TranEric Neuscamman

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