Systematically expanding nondirect product bases within the pruned multi-configuration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH

The Journal of Chemical Physics
Robert Wodraszka, Tucker Carrington

Abstract

We propose a pruned multi-configuration time-dependent Hartree (MCTDH) method with systematically expanding nondirect product bases and use it to solve the time-independent Schrödinger equation. No pre-determined pruning condition is required to select the basis functions. Using about 65 000 basis functions, we calculate the first 69 vibrational eigenpairs of acetonitrile, CH3CN, to an accuracy better than that achieved in a previous pruned MCTDH calculation which required more than 100 000 basis functions. In addition, we compare the new pruned MCTDH method with the established multi-layer MCTDH (ML-MCTDH) scheme and determine that although ML-MCTDH is somewhat more efficient when low or intermediate accuracy is desired, pruned MCTDH is more efficient when high accuracy is required. In our largest calculation, the vast majority of the energies have errors smaller than 0.01 cm-1.

References

Jul 21, 2004·The Journal of Chemical Physics·Richard Dawes, Tucker Carrington
Jul 20, 2007·The Journal of Physical Chemistry. a·Haobin Wang, Michael Thoss
Dec 24, 2008·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Apr 10, 2009·The Journal of Chemical Physics·Edit MátyusAttila G Császár
Jun 11, 2009·The Journal of Chemical Physics·Jason Cooper, Tucker Carrington
Nov 10, 2009·The Journal of Chemical Physics·Gustavo Avila, Tucker Carrington
Feb 10, 2011·The Journal of Chemical Physics·Gustavo Avila, Tucker Carrington
Sep 26, 2012·Physical Review Letters·Asaf Shimshovitz, David J Tannor
Mar 22, 2013·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Dec 22, 2014·The Journal of Chemical Physics·Asaf ShimshovitzDavid J Tannor
Feb 24, 2015·Physical Review Letters·James Brown, Tucker Carrington
Jul 3, 2015·The Journal of Chemical Physics·Uwe Manthe
Aug 4, 2015·The Journal of Chemical Physics·James Brown, Tucker Carrington
Nov 12, 2015·The Journal of Physical Chemistry. a·Phillip S Thomas, Tucker Carrington
Dec 10, 2015·The Journal of Chemical Physics·Gustavo Avila, Tucker Carrington
Aug 1, 2016·The Journal of Chemical Physics·Robert Wodraszka, Tucker Carrington
Oct 27, 2016·The Journal of Chemical Physics·Maxim Rakhuba, Ivan Oseledets
Dec 3, 2016·The Journal of Chemical Physics·H R LarssonD J Tannor

❮ Previous
Next ❯

Citations

Nov 30, 2019·The Journal of Chemical Physics·Henrik R Larsson
May 3, 2020·The Journal of Chemical Physics·Robert Wodraszka, Tucker Carrington
Nov 22, 2020·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Tucker Carrington
Nov 11, 2020·The Journal of Chemical Physics·Niels Kristian MadsenAlberto Zoccante
Jun 17, 2020·Journal of Chemical Theory and Computation·Niels Kristian MadsenOve Christiansen
Jan 5, 2022·Accounts of Chemical Research·Gareth W Richings, Scott Habershon

❮ 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.