A two-layer approach to the coupled coherent states method

The Journal of Chemical Physics
James A GreenDmitrii V Shalashilin

Abstract

In this paper, a two-layer scheme is outlined for the coupled coherent states (CCS) method, dubbed two-layer CCS (2L-CCS). The theoretical framework is motivated by that of the multiconfigurational Ehrenfest method, where different dynamical descriptions are used for different subsystems of a quantum mechanical system. This leads to a flexible representation of the wavefunction, making the method particularly suited to the study of composite systems. It was tested on a 20-dimensional asymmetric system-bath tunnelling problem, with results compared to a benchmark calculation, as well as existing CCS, matching-pursuit/split-operator Fourier transform, and configuration interaction expansion methods. The two-layer method was found to lead to improved short and long term propagation over standard CCS, alongside improved numerical efficiency and parallel scalability. These promising results provide impetus for future development of the method for on-the-fly direct dynamics calculations.

References

Jul 21, 2004·The Journal of Chemical Physics·Yinghua Wu, Victor S Batista
Jul 23, 2004·The Journal of Chemical Physics·D V ShalashilinD C Clary
Feb 13, 2008·The Journal of Chemical Physics·Dmitrii V Shalashilin, Mark S Child
Feb 10, 2011·The Journal of Chemical Physics·Stewart K ReedDmitrii V Shalashilin
Feb 11, 2012·The Journal of Chemical Physics·Scott Habershon
Dec 20, 2012·The Journal of Chemical Physics·Kenichiro Saita, Dmitrii V Shalashilin
Feb 22, 2013·The Journal of Chemical Physics·S RömerI Burghardt
Sep 3, 2013·Physical Chemistry Chemical Physics : PCCP·Kenichiro SaitaDmitrii V Shalashilin
Aug 12, 2014·The Journal of Chemical Physics·Dmitry V MakhovDmitrii V Shalashilin
Dec 20, 2014·Physical Chemistry Chemical Physics : PCCP·Dmitry V MakhovDmitrii V Shalashilin

❮ Previous
Next ❯

Citations

Jun 1, 2017·Journal of Chemical Theory and Computation·Maximilian A C Saller, Scott Habershon
Oct 24, 2019·The Journal of Chemical Physics·Mads Bøttger HansenOve Christiansen
Oct 8, 2018·The Journal of Chemical Physics·Niels Kristian MadsenOve Christiansen
Nov 11, 2020·The Journal of Chemical Physics·Niels Kristian MadsenAlberto Zoccante
Oct 23, 2020·The Journal of Physical Chemistry. a·Matthew DutraSophya Garashchuk
Jun 17, 2020·Journal of Chemical Theory and Computation·Niels Kristian MadsenOve Christiansen

❮ 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.