Projector Quantum Monte Carlo Method for Nonlinear Wave Functions

Physical Review Letters
Lauretta R SchwarzGeorge H Booth

Abstract

We reformulate the projected imaginary-time evolution of the full configuration interaction quantum Monte Carlo method in terms of a Lagrangian minimization. This naturally leads to the admission of polynomial complex wave function parametrizations, circumventing the exponential scaling of the approach. While previously these functions have traditionally inhabited the domain of variational Monte Carlo approaches, we consider recent 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 wave function 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 methods, allowing for systematic improvability of the wave function flexibility towards exactness for a number of different forms, while blurring the line between traditional variational and projector quantum Monte Carlo approaches.

References

Mar 29, 2003·Neural Networks : the Official Journal of the International Neural Network Society·Ning Qian
Oct 12, 2004·The Journal of Chemical Physics·Michele CasulaSandro Sorella
Oct 4, 2005·Physical Review Letters·Michele CasulaSandro Sorella
Oct 18, 2006·The Journal of Chemical Physics·Johannes HachmannGarnet Kin-Lic Chan
Mar 9, 2007·The Journal of Chemical Physics·Julien Toulouse, C J Umrigar
Jul 14, 2007·The Journal of Chemical Physics·Sandro SorellaDario Rocca
Feb 1, 2008·Physical Review Letters·A W Sandvik, G Vidal
Jul 29, 2009·IEEE Transactions on Image Processing : a Publication of the IEEE Signal Processing Society·Amir Beck, Marc Teboulle
Oct 2, 2009·The Journal of Chemical Physics·Takashi Tsuchimochi, Gustavo E Scuseria
Nov 9, 2010·The Journal of Chemical Physics·J R Trail, Ryo Maezono
Jan 14, 2011·Physical Chemistry Chemical Physics : PCCP·Konrad H Marti, Markus Reiher
Mar 17, 2011·Physical Review Letters·Nan LinDavid R Reichman
Jul 30, 2011·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·R M LeeN D Drummond
Aug 15, 2015·Physical Review Letters·N S BluntGeorge H Booth
Nov 2, 2015·The Journal of Chemical Physics·C J Umrigar
Feb 20, 2016·Journal of Chemical Theory and Computation·Robert E ThomasGeorge H Booth
Mar 10, 2016·Journal of Chemical Theory and Computation·Adam A HolmesC J Umrigar
Jul 28, 2016·Journal of Chemical Theory and Computation·Tianyuan Zhang, Francesco A Evangelista
Sep 3, 2016·The Journal of Chemical Physics·George H BoothAndreas Grüneis
Oct 8, 2016·Physical Review Letters·Vedran DunjkoHans J Briegel

❮ Previous
Next ❯

Citations

May 18, 2017·Journal of Chemical Theory and Computation·Luning Zhao, Eric Neuscamman
Jun 28, 2019·Physical Chemistry Chemical Physics : PCCP·Leon Otis, Eric Neuscamman
Oct 2, 2017·The Journal of Chemical Physics·Charles J C Scott, Alex J W Thom
Dec 12, 2019·The Journal of Chemical Physics·Ankit MahajanSandeep Sharma
Jan 17, 2020·The Journal of Chemical Physics·Iliya SabzevariSandeep Sharma
Nov 18, 2018·The Journal of Chemical Physics·Haochuan Wei, Eric Neuscamman
May 7, 2021·Journal of Chemical Theory and Computation·Micheline B SoleyVictor S Batista
Jun 14, 2018·Journal of Chemical Theory and Computation·Pradipta Kumar SamantaGeorge H Booth
Apr 5, 2019·The Journal of Physical Chemistry. a·Ankit Mahajan, Sandeep Sharma
Nov 13, 2018·Journal of Chemical Theory and Computation·Iliya Sabzevari, Sandeep Sharma
Jan 17, 2020·Journal of Chemical Theory and Computation·Verena A Neufeld, Alex J W Thom
Jul 23, 2020·Journal of Chemical Theory and Computation·Samuel M GreeneTimothy C Berkelbach
Dec 12, 2018·Journal of Chemical Theory and Computation·Nick S Blunt, Eric Neuscamman
Sep 23, 2021·Journal of Chemical Theory and Computation·Nick S Blunt

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Physical Review Letters
N S BluntGeorge H Booth
Physical Review. B, Condensed Matter
J González, J V Alvarez
© 2022 Meta ULC. All rights reserved