Keyword

surface hopping

Description: A molecular dynamics method for simulating nonadiabatic processes by switching trajectories between electronic potential energy surfaces.

Primary topic: Spectroscopy and Quantum Chemical Studies (37%)

Wikidata ID: wiki/Q17155550

OpenAlex ID: keywords/surface-hopping

Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H+ with D2

1971 · John C. Tully, Richard K. Preston · The Journal of Chemical Physics · 1,636

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

2015 · Francesco Aquilante, Jochen Autschbach, et al. · Journal of Computational Chemistry · 1,464

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Proton transfer in solution: Molecular dynamics with quantum transitions

1994 · Sharon Hammes-Schiffer, John C. Tully · The Journal of Chemical Physics · 1,362

Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics

2005 · Colleen F. Craig, Walter R. Duncan, et al. · Physical Review Letters · 832

Decoherence-induced surface hopping

2012 · Heather M. Jaeger, Sean Fischer, et al. · The Journal of Chemical Physics · 740

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

2018 · Rachel Crespo-Otero, Mario Barbatti · Chemical Reviews · 733

Critical appraisal of the fewest switches algorithm for surface hopping

2007 · Giovanni Granucci, Maurizio Persico · The Journal of Chemical Physics · 721

Ab Initio Nonadiabatic Quantum Molecular Dynamics

2018 · Basile F. E. Curchod, Todd J. Martínez · Chemical Reviews · 712

Mixed quantum-classical dynamics

1999 · Raymond Kapral, Giovanni Ciccotti · The Journal of Chemical Physics · 679

Mixed quantum–classical dynamics

1998 · John C. Tully · Faraday Discussions · 626

Newton‐ X : a surface‐hopping program for nonadiabatic molecular dynamics

2013 · Mario Barbatti, Matthias Ruckenbauer, et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 508

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The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems

2006 · Mario Barbatti, Giovanni Granucci, et al. · Journal of Photochemistry and Photobiology A Chemistry · 501

Nonadiabatic dynamics with trajectory surface hopping method

2011 · Mario Barbatti · Wiley Interdisciplinary Reviews Computational Molecular Science · 499

Direct semiclassical simulation of photochemical processes with semiempirical wave functions

2001 · G. Granucci, M. Persico, et al. · The Journal of Chemical Physics · 485

Nonadiabatic dynamics: The SHARC approach

2018 · Sebastian Mai, Philipp Marquetand, et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 476

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Including quantum decoherence in surface hopping

2010 · Giovanni Granucci, Maurizio Persico, et al. · The Journal of Chemical Physics · 464

Understanding the kinetics of spin-forbidden chemical reactions

2006 · Jeremy N. Harvey · Physical Chemistry Chemical Physics · 442

Understanding the Surface Hopping View of Electronic Transitions and Decoherence

2016 · Joseph E. Subotnik, Amber Jain, et al. · Annual Review of Physical Chemistry · 439

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Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

2020 · Tammie R. Nelson, Alexander J. White, et al. · Chemical Reviews · 436

Semiclassical theory of electronically nonadiabatic dynamics: Results of a linearized approximation to the initial value representation

1998 · Xiong Sun, Haobin Wang, et al. · The Journal of Chemical Physics · 410

Recent Progress in Surface Hopping: 2011–2015

2016 · Linjun Wang, Alexey Akimov, et al. · The Journal of Physical Chemistry Letters · 393

Trajectory Surface Hopping within Linear Response Time-Dependent Density-Functional Theory

2007 · Enrico Tapavicza, Ivano Tavernelli, et al. · Physical Review Letters · 371

Theoretical Methods in Condensed Phase Chemistry

2002 · Schwartz, Steven D · Progress in theoretical chemistry and physics · 365

Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories

2004 · Chaoyuan Zhu, Shikha Nangia, et al. · The Journal of Chemical Physics · 361

Mean-field molecular dynamics with surface hopping

1997 · Oleg V. Prezhdo, Peter J. Rossky · The Journal of Chemical Physics · 320

Works count: 1,841

Citation count: 60,290