A partially linearized spin-mapping approach for nonadiabatic dynamics. I. Derivation of the theory

The Journal of Chemical Physics
Jonathan R Mannouch, Jeremy O Richardson

Abstract

We present a new partially linearized mapping-based approach for approximating real-time quantum correlation functions in condensed-phase nonadiabatic systems, called the spin partially linearized density matrix (spin-PLDM) approach. Within a classical trajectory picture, partially linearized methods treat the electronic dynamics along forward and backward paths separately by explicitly evolving two sets of mapping variables. Unlike previously derived partially linearized methods based on the Meyer-Miller-Stock-Thoss mapping, spin-PLDM uses the Stratonovich-Weyl transform to describe the electronic dynamics for each path within the spin-mapping space; this automatically restricts the Cartesian mapping variables to lie on a hypersphere and means that the classical equations of motion can no longer propagate the mapping variables out of the physical subspace. The presence of a rigorously derived zero-point energy parameter also distinguishes spin-PLDM from other partially linearized approaches. These new features appear to give the method superior accuracy for computing dynamical observables of interest when compared with other methods within the same class. The superior accuracy of spin-PLDM is demonstrated in this paper through...Continue Reading

References

Nov 13, 2003·Physical Review Letters·Guifré Vidal
Jul 23, 2004·The Journal of Chemical Physics·Qiang Shi, Eitan Geva
Aug 12, 2004·The Journal of Chemical Physics·Qiang Shi, Eitan Geva
Apr 20, 2005·The Journal of Chemical Physics·Ian R Craig, David E Manolopoulos
Jul 25, 2006·Biophysical Journal·Julia Adolphs, Thomas Renger
Dec 3, 2008·The Journal of Chemical Physics·Hyojoon KimRaymond Kapral
Oct 10, 2009·Proceedings of the National Academy of Sciences of the United States of America·Akihito Ishizaki, Graham R Fleming
Jun 15, 2010·Physical Chemistry Chemical Physics : PCCP·Akihito IshizakiGraham R Fleming
Dec 2, 2011·The Journal of Chemical Physics·Pengfei Huo, David F Coker
Mar 3, 2012·The Journal of Chemical Physics·Aaron KellyRaymond Kapral
Jun 16, 2012·The Journal of Chemical Physics·William H Miller
Jun 20, 2012·Journal of the American Chemical Society·Hyun Woo KimYoung Min Rhee
Dec 20, 2012·The Journal of Chemical Physics·John C Tully
Dec 20, 2012·The Journal of Chemical Physics·Chang-Yu Hsieh, Raymond Kapral
Dec 20, 2012·The Journal of Chemical Physics·Pengfei Huo, David F Coker
Feb 26, 2013·The Journal of Physical Chemistry. a·Stephen J Cotton, William H Miller
Apr 12, 2013·The Journal of Chemical Physics·Chang-Yu Hsieh, Raymond Kapral
Jul 26, 2013·The Journal of Chemical Physics·Jeremy O Richardson, Michael Thoss
Sep 1, 2014·The Journal of Chemical Physics·Stephen J CottonWilliam H Miller
Jan 31, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Raymond Kapral
Mar 10, 2015·The Journal of Chemical Physics·Aaron KellyThomas E Markland
Apr 10, 2015·The Journal of Chemical Physics·William H Miller, Stephen J Cotton
Jun 16, 2015·Physical Chemistry Chemical Physics : PCCP·Pengfei Huo, Thomas F Miller
Aug 25, 2015·The Journal of Physical Chemistry. a·Stephen J Cotton, William H Miller
Nov 18, 2015·Journal of Chemical Theory and Computation·David M Wilkins, Nikesh S Dattani
Mar 10, 2016·The Journal of Chemical Physics·Guohua Tao
Apr 20, 2016·Annual Review of Physical Chemistry·Mi Kyung LeeDavid F Coker
May 18, 2016·The Journal of Chemical Physics·Andrés Montoya-Castillo, David R Reichman
May 18, 2016·The Journal of Chemical Physics·Aaron KellyThomas E Markland
Nov 10, 2016·Faraday Discussions·William H Miller, Stephen J Cotton
Mar 3, 2017·The Journal of Chemical Physics·Andrés Montoya-Castillo, David R Reichman
Apr 17, 2017·The Journal of Chemical Physics·Hung-Hsuan Teh, Yuan-Chung Cheng
May 19, 2017·The Journal of Physical Chemistry Letters·Maria A Castellanos, Pengfei Huo
Aug 16, 2017·The Journal of Chemical Physics·Stephen J CottonWilliam H Miller
Dec 10, 2017·The Journal of Chemical Physics·Sutirtha N Chowdhury, Pengfei Huo
Dec 15, 2017·The Journal of Physical Chemistry Letters·Alexei A KananenkaEitan Geva
Jan 22, 2018·The Journal of Chemical Physics·Jonathan R MannouchSarah Al-Assam

❮ Previous
Next ❯

Citations

Nov 22, 2020·The Journal of Chemical Physics·Jonathan R Mannouch, Jeremy O Richardson
Apr 4, 2021·The Journal of Chemical Physics·Sutirtha N Chowdhury, Pengfei Huo
Jul 10, 2021·The Journal of Chemical Physics·Duncan BossionPengfei Huo
Jul 17, 2021·The Journal of Chemical Physics·Haifeng LangPhilipp Hauke

❮ 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

Bulletin of Mathematical Biology
M R Kulenović, G Ladas
Proceedings of the National Academy of Sciences of the United States of America
Sara BonellaDavid F Coker
The Journal of Chemical Physics
Johan E Runeson, Jeremy O Richardson
© 2021 Meta ULC. All rights reserved