Quasiclassical Correlation Functions from the Wigner Density Using the Stability Matrix

Journal of Chemical Information and Modeling
Amartya Bose, Nancy Makri

Abstract

Accounting for zero-point energy in the initial conditions of classical trajectory calculations of time correlation functions requires sampling from a quantized phase space distribution, which is often chosen as the Weyl-Wigner transform of a thermalized operator. The numerical construction of the latter and its use as a sampling function can be challenging. We show that the operator dependence of the phase space distribution can be transferred to the dynamics, allowing sampling from the simpler Wigner phase space density. The method involves augmenting the classical equations of motion with additional differential equations for elements of the stability matrix. We also propose a local harmonic approximation for the dynamical derivatives, which significantly reduces the computational cost required to obtain correlation functions of nonlinear operators. We illustrate the method with application to linear and nonlinear correlation functions of model Hamiltonians. While the local harmonic approximation is not always successful in predicting nonlinear correlation functions of one degree of freedom, it quantitatively captures the full quasiclassical results for systems in contact with dissipative environments.

References

Nov 13, 2004·The Journal of Chemical Physics·Pavel A Frantsuzov, Vladimir A Mandelshtam
Oct 13, 2006·The Journal of Chemical Physics·Jiushu Shao, Eli Pollak
Sep 24, 2015·The Journal of Chemical Physics·Amartya Bose, Nancy Makri
Nov 20, 2016·Journal of Computational Chemistry·Peter L WaltersNancy Makri
Jan 16, 2017·The Journal of Chemical Physics·Andrés Montoya-Castillo, David R Reichman
Oct 23, 2018·Journal of Chemical Theory and Computation·Amartya Bose, Nancy Makri

❮ Previous
Next ❯

Citations

Jan 27, 2021·Journal of Chemical Theory and Computation·Marco Nava, Nancy Makri
May 28, 2019·Journal of Chemical Information and Modeling·Habibah A WahabZoe Cournia

❮ 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

The Journal of Chemical Physics
Amartya Bose, Nancy Makri
The Journal of the Acoustical Society of America
Jonathan S Ben-BenjaminPatrick J Loughlin
Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
A M Ozorio de Almeida, O Brodier
© 2022 Meta ULC. All rights reserved