SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

Martin Richter; Philipp Marquetand; Jesús González-Vázquez; Ignacio Sola; Leticia González

doi:10.1021/ct1007394

journal article Mar 29, 2011

SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

Martin Richter Philipp Marquetand

Jesús González-Vázquez Ignacio Sola Leticia González

Journal of Chemical Theory and Computation Vol. 7 No. 5 pp. 1253-1258 · American Chemical Society (ACS)

View at Publisher Save 10.1021/ct1007394

Topics

No keywords indexed for this article. Browse by subject →

References

48

[1]

Tannor D. (2006)

[2]

Beck M. H. Phys. Rep (2000) 10.1016/s0370-1573(99)00047-2

[3]

Bowman J. M. Mol. Phys. (2008) 10.1080/00268970802258609

[4]

Worth G. A. Int. Rev. Phys. Chem. (2008) 10.1080/01442350802137656

[5]

Virshup A. M. J.Phys. Chem. B (2009) 10.1021/jp8073464

[6]

Levine B. G. J. Chem. Phys. (2008)

[7]

Worth G. A. Faraday Discuss (2004) 10.1039/b314253a

[8]

Rassolov V. A. Phys. Rev. A (2005) 10.1103/physreva.71.032511

[9]

Li J. J. Chem. Phys. (2006) 10.1063/1.2196408

[10]

Spezia R. Mol. Phys. (2006) 10.1080/00268970500417895

[11]

Direct quantum dynamics using variational multi-configuration Gaussian wavepackets. Implementation details and test case

B. Lasorne, M. A. Robb, G. A. Worth

Physical Chemistry Chemical Physics 2007 10.1039/b700297a

[12]

Shalashilin D. V. Chem. Phys. (2008) 10.1016/j.chemphys.2007.11.006

[13]

Yonehara T. J. Chem. Phys. (2009) 10.1063/1.3151684

[14]

Yonehara T. J. Chem. Phys. (2010) 10.1063/1.3439396

[15]

Granucci G. J. Chem. Phys. (2010) 10.1063/1.3489004

[16]

Ab Initio Molecular Dynamics

Dominik Marx, Jürg Hutter

2009 10.1017/cbo9780511609633

[17]

Doltsinis N. J. Theory Comput. Chem. (2002) 10.1142/s0219633602000257

[18]

Tully J. C. J. Chem. Phys. (1990)

[19]

Doltsinis, N.InComputational Nanoscience: Do It Yourself!;Grotendorst, J., Ed.John von Neumann-Institut für Computing:Jülich, Germany, 2006; pp389−409.

[20]

Brumer P. Annu. Rev. Phys. Chem. (1992) 10.1146/annurev.pc.43.100192.001353

[21]

Gordon R. J. Annu. Rev. Phys. Chem. (1997) 10.1146/annurev.physchem.48.1.601

[22]

Rice S. A. Adv. Chem. Phys. (1997)

[23]

Tannor D. J. Faraday Discuss. (1999) 10.1039/a902103e

[24]

Shapiro M. Rep. Prog. Phys. (2003) 10.1088/0034-4885/66/6/201

[25]

Rice S. A. (2000)

[26]

Shapiro M. (2003)

[27]

Brixner T. Adv. At. Mol. Opt. Phys. (2001) 10.1016/s1049-250x(01)80062-8

[28]

Nuernberger P. Phys. Chem. Chem. Phys. (2007) 10.1039/b618760a

[29]

Engel V. Adv. Chem. Phys. (2009)

[30]

Reiher M. (2009) 10.1002/9783527627486

[31]

Fedorov D. G. Int. Rev. Phys. Chem. (2003) 10.1080/0144235032000101743

[32]

González-Luque R. J. Chem. Theory Comput. (2010) 10.1021/ct100164m

[33]

Maiti B. J. Phys. Chem. A (2004) 10.1021/jp049143o

[34]

Yagi K. J. Chem. Phys. (2005) 10.1063/1.2130335

[35]

Jones G. A. Phys. Chem. A (2008) 10.1021/jp805360v

[36]

Mitrić R. Phys. Rev. A (2009) 10.1103/physreva.79.053416

[37]

Tavernelli I. Phys. Rev. A (2010) 10.1103/physreva.81.052508

[38]

Patchkovskii S. Phys. Chem. Chem. Phys. (2006) 10.1039/b515192a

[39]

Sussman B. J. Science (2006) 10.1126/science.1132289

[40]

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

Loup Verlet

Physical Review 1967 10.1103/physrev.159.98

[41]

Computer "Experiments" on Classical Fluids. II. Equilibrium Correlation Functions

Loup Verlet

Physical Review 1968 10.1103/physrev.165.201

[42]

Barbatti M. Natl. Acad. Sci. USA (2010) 10.1073/pnas.1014982107

[43]

González-Vázquez J. Chem. Phys. Chem. (2010) 10.1002/cphc.201000557

[44]

Solution of the Schrödinger equation by a spectral method

M.D Feit, J.A Fleck, A Steiger

Journal of Computational Physics 1982 10.1016/0021-9991(82)90091-2

[45]

Kosloff R. Chem. Phys. Lett. (1986) 10.1016/0009-2614(86)80262-7

[46]

Guo H. J. Chem. Phys. (1993) 10.1063/1.465285

[47]

Whitaker B. (2003)

[48]

Shapiro M. J. Chem. Phys. (1999) 10.1063/1.477952

Cited By

490

Machine learning for nonadiabatic molecular dynamics: best practices and recent progress

Carolin Müller, Štěpán Sršeň · 2025

Chemical Science

Nonadiabatic Dynamics Simulations for Photoinduced Processes in Molecules and Semiconductors: Methodologies and Applications

Xiang-Yang Liu, Wen-Kai Chen · 2023

Journal of Chemical Theory and Comp...

Deep learning study of tyrosine reveals that roaming can lead to photodamage

Julia Westermayr, Michael Gastegger · 2022

Nature Chemistry

Ab Initio Machine Learning in Chemical Compound Space

Bing Huang, O. Anatole von Lilienfeld · 2021

Chemical Reviews

Machine Learning for Electronically Excited States of Molecules

Julia Westermayr, Philipp Marquetand · 2020

Chemical Reviews

Photoinduced relaxation dynamics of nitrogen-capped silicon nanoclusters: a TD-DFT study

Xiang-Yang Liu, Xiao-Ying Xie · 2018

Molecular Physics

Inclusion of Machine Learning Kernel Ridge Regression Potential Energy Surfaces in On-the-Fly Nonadiabatic Molecular Dynamics Simulation

Deping Hu, Yu Xie · 2018

The Journal of Physical Chemistry L...

Direct ab Initio (Meta-)Surface-Hopping Dynamics

David B. Lingerfelt, David B. Williams-Young · 2016

Journal of Chemical Theory and Comp...

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Francesco Aquilante, Jochen Autschbach · 2015

Journal of Computational Chemistry

An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces

Maurizio Persico, Giovanni Granucci · 2014

Theoretical Chemistry Accounts

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping

Basile F. E. Curchod, Ivano Tavernelli · 2013

The Journal of Chemical Physics

Control of Nuclear Dynamics with Strong Ultrashort Laser Pulses

Dominik Geißler, Philipp Marquetand · 2012

The Journal of Physical Chemistry A

Metrics

490

Citations

48

References

Details

Published: Mar 29, 2011
Vol/Issue: 7(5)
Pages: 1253-1258

Authors

M

Martin Richter

Institut für Physikalische Chemie, Friedrich-Schiller-Universität Jena, Helmholtzweg 4, 07743 Jena, Germany

P

Philipp Marquetand

Institut für Physikalische Chemie, Friedrich-Schiller-Universität Jena, Helmholtzweg 4, 07743 Jena, Germany

J

Jesús González-Vázquez

Institut für Physikalische Chemie, Friedrich-Schiller-Universität Jena, Helmholtzweg 4, 07743 Jena, Germany

I

Ignacio Sola

Departamento de Química Física I, Universidad Complutense, 28040 Madrid, Spain

L

Leticia González

Institut für Physikalische Chemie, Friedrich-Schiller-Universität Jena, Helmholtzweg 4, 07743 Jena, Germany

Cite This Article

Martin Richter, Philipp Marquetand, Jesús González-Vázquez, et al. (2011). SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings. Journal of Chemical Theory and Computation, 7(5), 1253-1258. https://doi.org/10.1021/ct1007394

SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

You May Also Like