Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics

Chemical Reviews
Rachel Crespo-Otero, Mario Barbatti

Abstract

Nonadiabatic mixed quantum-classical (NA-MQC) dynamics methods form a class of computational theoretical approaches in quantum chemistry tailored to investigate the time evolution of nonadiabatic phenomena in molecules and supramolecular assemblies. NA-MQC is characterized by a partition of the molecular system into two subsystems: one to be treated quantum mechanically (usually but not restricted to electrons) and another to be dealt with classically (nuclei). The two subsystems are connected through nonadiabatic couplings terms to enforce self-consistency. A local approximation underlies the classical subsystem, implying that direct dynamics can be simulated, without needing precomputed potential energy surfaces. The NA-MQC split allows reducing computational costs, enabling the treatment of realistic molecular systems in diverse fields. Starting from the three most well-established methods-mean-field Ehrenfest, trajectory surface hopping, and multiple spawning-this review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years. It stresses the relations between approaches and their domains of application. The electronic structure methods most commonly used together with NA-MQC dynamics are reviewed...Continue Reading

References

Aug 15, 1996·Physical Review. B, Condensed Matter·K Yabana, G F Bertsch
Nov 25, 1985·Physical Review Letters·R Car, M Parrinello
Jul 21, 1999·Proceedings of the National Academy of Sciences of the United States of America·J CatalánM Kasha
Apr 17, 2002·Physical Review Letters·Nikos L Doltsinis, Dominik Marx
Sep 25, 2002·Proceedings of the National Academy of Sciences of the United States of America·Alessandro Laio, Michele Parrinello
Jan 14, 2003·Annual Review of Physical Chemistry·Albert Stolow
Mar 12, 2004·Annual Review of Physical Chemistry·M W Schmidt, M S Gordon
May 1, 2004·Annual Review of Physical Chemistry·Graham A Worth, Lorenz S Cederbaum
May 1, 2004·Annual Review of Physical Chemistry·M A L Marques, E K U Gross
Jul 23, 2004·The Journal of Chemical Physics·Chaoyuan ZhuDonald G Truhlar
Jul 23, 2004·The Journal of Chemical Physics·Hans LischkaRon Shepard
Apr 20, 2005·The Journal of Chemical Physics·Priya V Parandekar, John C Tully
May 25, 2005·The Journal of Chemical Physics·M BarbattiH Lischka
Sep 17, 2005·The Journal of Chemical Physics·Xiaosong LiMichael J Frisch
Oct 26, 2005·Physical Review Letters·Colleen F CraigOleg V Prezhdo
Nov 10, 2005·Chemical Reviews·Andreas Dreuw, Martin Head-Gordon
Feb 17, 2006·Physical Chemistry Chemical Physics : PCCP·Michael J G PeachNicholas C Handy
Apr 21, 2006·The Journal of Physical Chemistry. a·Zhen Xie, Joel M Bowman
Jul 21, 2006·The Journal of Physical Chemistry. B·Curt Wittig
Jul 26, 2006·The Journal of Chemical Physics·Neepa T Maitra
Jan 3, 2007·Physical Chemistry Chemical Physics : PCCP·Jeremy N Harvey
Mar 9, 2007·The Journal of Chemical Physics·Fabrizio SantoroVincenzo Barone
Mar 16, 2007·Physical Review Letters·Enrico TapaviczaUrsula Rothlisberger
Mar 29, 2007·The Journal of Physical Chemistry. B·Oliver WeingartVolker Buss
Apr 14, 2007·The Journal of Chemical Physics·Giovanni Granucci, Maurizio Persico
May 2, 2007·Proceedings of the National Academy of Sciences of the United States of America·Luis Manuel FrutosMassimo Olivucci
May 16, 2007·Proceedings of the National Academy of Sciences of the United States of America·Oh-Hoon Kwon, Ahmed H Zewail
Jul 3, 2007·The Journal of Physical Chemistry. a·Joshua D CoeTodd J Martínez
Aug 10, 2007·The Journal of Physical Chemistry. a·Hanneli R HudockTodd J Martínez
Aug 24, 2007·The Journal of Physical Chemistry. a·Robert Send, Dage Sundholm
Dec 20, 2007·The Journal of Physical Chemistry. a·Wenfang HuGeorge C Schatz
Dec 25, 2007·The Journal of Physical Chemistry. B·Dónal Mac KernanRaymond Kapral
Mar 5, 2008·The Journal of Chemical Physics·Jeng-Da Chai, Martin Head-Gordon
May 1, 2008·Journal of the American Chemical Society·Mario Barbatti, Hans Lischka
Aug 7, 2008·The Journal of Chemical Physics·J R SchmidtJohn C Tully

❮ Previous
Next ❯

Citations

Aug 25, 2018·Physical Chemistry Chemical Physics : PCCP·Franziska SchüppelRegina de Vivie-Riedle
Oct 3, 2018·Physical Chemistry Chemical Physics : PCCP·Kosuke SatoAlexey V Akimov
Oct 12, 2018·Physical Chemistry Chemical Physics : PCCP·Felix PlasserLeticia González
Dec 21, 2018·Physical Chemistry Chemical Physics : PCCP·Thiago Messias CardozoHans Lischka
May 31, 2019·Physical Chemistry Chemical Physics : PCCP·Evgeny PosenitskiyFernand Spiegelman
Jun 18, 2019·Physical Chemistry Chemical Physics : PCCP·Gregory GateMattanjah S de Vries
Aug 15, 2019·Journal of Computational Chemistry·Burkhard SchmidtLeonardo Cancissu Araujo
Jul 16, 2019·The Journal of Chemical Physics·Xin He, Jian Liu
Oct 10, 2019·Physical Chemistry Chemical Physics : PCCP·Wen-Kai ChenGanglong Cui
Oct 30, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Brendan Smith, Alexey V Akimov
Feb 14, 2020·Angewandte Chemie·Sebastian Mai, Leticia González
Jun 26, 2020·Physical Chemistry Chemical Physics : PCCP·Lea M Ibele, Basile F E Curchod
Jun 27, 2020·Physical Chemistry Chemical Physics : PCCP·Mattia BondanzaBenedetta Mennucci
Jan 3, 2019·The Journal of Chemical Physics·Yifan Shen, Linjun Wang
Jun 4, 2019·The Journal of Chemical Physics·Noriyuki Minezawa, Takahito Nakajima
Oct 24, 2019·The Journal of Chemical Physics·Yu ZhangSergei Tretiak
Dec 16, 2019·The Journal of Chemical Physics·F KossoskiM Barbatti
Dec 15, 2018·Chemistry, an Asian Journal·Rachel Crespo-OteroLluís Blancafort
Nov 30, 2019·Physical Chemistry Chemical Physics : PCCP·Jie ZhengZhenggang Lan
Jan 24, 2020·The Journal of Chemical Physics·Eric R Heller, Jeremy O Richardson
Jul 1, 2019·The Journal of Chemical Physics·Sutirtha N Chowdhury, Pengfei Huo
Apr 3, 2020·Chemical Communications : Chem Comm·Antonio Francés-MonerrisAntonio Monari
Nov 6, 2018·Frontiers in Chemistry·Sebastian MaiLeticia González
Apr 10, 2020·The Journal of Chemical Physics·Hans LischkaZhiyong Zhang
May 18, 2020·The Journal of Chemical Physics·Sree Ganesh BalasubramaniJason M Yu
Jul 22, 2020·Chemistry : a European Journal·Sergi Vela, Clemence Corminboeuf
Dec 29, 2020·Physical Chemistry Chemical Physics : PCCP·Sandra E Brown, Farnaz A Shakib
Feb 9, 2021·Physical Chemistry Chemical Physics : PCCP·Conor D Rankine
Jan 16, 2021·Journal of Chemical Theory and Computation·Brendan SmithAlexey V Akimov
Nov 21, 2020·Physical Review. E·J L AlonsoJ A Jover-Galtier
Jan 28, 2021·The Journal of Chemical Physics·Carlotta PieroniFederica Agostini

❮ 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.