Communications: Survival of the fittest: accelerating convergence in full configuration-interaction quantum Monte Carlo

The Journal of Chemical Physics
Deidre ClelandAli Alavi

Abstract

We provide a very simple adaptation of our recently published quantum Monte Carlo algorithm in full configuration-interaction (Slater determinant) spaces which dramatically reduces the number of walkers required to achieve convergence. A survival criterion is imposed for newly spawned walkers. We define a set of initiator determinants such that progeny of walkers spawned from such determinants onto unoccupied determinants are able to survive, while the progeny of walkers not in this set can survive only if they are spawned onto determinants which are already occupied. The set of initiators is originally defined to be all determinants constructable from a subset of orbitals, in analogy with complete-active spaces. This set is dynamically updated so that if a noninitiator determinant reaches an occupation larger than a preset limit, it becomes an initiator. The new algorithm allows sign-coherent sampling of the FCI space to be achieved with relatively few walkers. Using the N(2) molecule as an illustration, we show that rather small initiator spaces and numbers of walkers can converge with submilliHartree accuracy to the known full configuration-interaction (FCI) energy (in the cc-pVDZ basis), in both the equilibrium geometry and...Continue Reading

References

Aug 12, 2006·Physical Chemistry Chemical Physics : PCCP·Yihan ShaoMartin Head-Gordon

❮ Previous
Next ❯

Citations

Feb 11, 2012·The Journal of Chemical Physics·J S SpencerW M C Foulkes
Apr 5, 2014·The Journal of Chemical Physics·James J ShepherdGustavo E Scuseria
Aug 3, 2011·The Journal of Chemical Physics·Laimutis BytautasGustavo E Scuseria
Mar 19, 2014·The Journal of Chemical Physics·Sandeep SharmaGarnet Kin-Lic Chan
Dec 5, 2012·The Journal of Chemical Physics·Soohaeng Yoo WillowSo Hirata
Jan 5, 2011·The Journal of Chemical Physics·Dmitry I Lyakh, Rodney J Bartlett
Jan 21, 2014·The Journal of Chemical Physics·Soohaeng Yoo Willow, So Hirata
Nov 7, 2012·The Journal of Chemical Physics·P J BygraveF R Manby
Sep 7, 2013·The Journal of Chemical Physics·Andreas GrüneisGeorge H Booth
Sep 1, 2014·The Journal of Chemical Physics·Matthew R Hermes, So Hirata
Nov 25, 2014·The Journal of Chemical Physics·Alexander Humeniuk, Roland Mitrić
Jan 24, 2016·The Journal of Chemical Physics·Sandeep SharmaAli Alavi
Mar 10, 2016·The Journal of Chemical Physics·W A VigorA J W Thom
Dec 10, 2015·The Journal of Chemical Physics·Yuhki Ohtsuka, Seiichiro Ten-No
Mar 10, 2016·Journal of Chemical Theory and Computation·Adam A HolmesC J Umrigar
Oct 10, 2015·The Journal of Chemical Physics·N S BluntAli Alavi
Aug 4, 2015·The Journal of Chemical Physics·Fionn D MaloneW M C Foulkes
Sep 17, 2015·The Journal of Chemical Physics·Sandeep Sharma, Ali Alavi
Aug 10, 2015·The Journal of Chemical Physics·Robert E ThomasGeorge H Booth
May 17, 2015·The Journal of Chemical Physics·N S BluntAli Alavi
Mar 17, 2015·The Journal of Chemical Physics·W A VigorA J W Thom
May 2, 2016·The Journal of Chemical Physics·Jeffrey B Schriber, Francesco A Evangelista
Aug 1, 2016·The Journal of Chemical Physics·Norm M TubmanK Birgitta Whaley
Jul 28, 2016·Journal of Chemical Theory and Computation·Tianyuan Zhang, Francesco A Evangelista
Sep 8, 2016·Journal of Chemical Theory and Computation·Alexander E Doran, So Hirata
Oct 27, 2016·The Journal of Chemical Physics·Cole M JohnsonSo Hirata
Nov 2, 2015·The Journal of Chemical Physics·C J Umrigar
Jan 7, 2017·Journal of Chemical Theory and Computation·Sandeep SharmaAli Alavi
Feb 6, 2017·The Journal of Chemical Physics·Guillaume JeanmairetAli Alavi
Mar 17, 2017·The Journal of Chemical Physics·Paul M Zimmerman
May 23, 2017·The Journal of Physical Chemistry. a·Paul M Zimmerman

❮ Previous
Next ❯

Software Mentioned

CASPT2
HF

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.