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Nonadiabatic molecular dynamics

V Freixas, A White, T Nelson, H Song, D Makhov, D Shalashilin, S Fernandez-Alberti, S Tretiak, Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence, JPCL 12, 2970 (2021)

T R Nelson, A J White, J A Bjorgaard, A E Sifain, Y Zhang, B Nebgen, S Fernandez-Alberti, D Mozyrsky, A E Roitberg, S Tretiak, Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials, CR 120, 2215 (2020)

B Smith, A Akimov, Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications, JPC 32, 073001 (2020) – doi

J C Tully, Perspective: Nonadiabatic dynamics theory, JCP 137, 22A301 (2012)

H Koppel, W Domcke, L S Cederbaum, Multimode Molecular Dynamics Beyond The Born-Oppenheimer Approximation, Adv Chem Phys 57, 59 (1984)


J E Runeson, J O Richardson, Generalized spin mapping for quantum-classical dynamics, JCP 152, 084110 (2020)

Diabatic states

T Van Voorhis, T Kowalczyk, B Kaduk, L Wang, C Cheng, Q Wu, The diabatic picture of electron transfer, reaction barriers, and molecular dynamics, ARPC 61, 149 (2010)

T Pacher, L S Cederbaum, H Koppel, Approximately diabatic states from block diagonalization of the electronic Hamiltonian, JCP 89, 7367 (1988)

Surface hopping

Surface hopping (Wikipedia)


J Toldo, M do Casal, E Ventura, S do Monte, M Barbatti, Surface hopping modeling of charge and energy transfer in active environments, PCCP 25, 8293 (2023)

L Wang, A Akimov, O V Prezhdo, Recent Progress in Surface Hopping: 2011-2015, JPCL 7, 2100 (2016)

J P Malhado, M J Bearpark, J T Hynes, Non-adiabatic dynamics close to conical intersections and the surface hopping perspective, Front Chem 2, 97 (2014)

T Nelson, S Fernandez-Alberti, A E Roitberg, S Tretiak, Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials, ACR 47, 1155 (2014)

M Barbatti, Nonadiabatic dynamics with trajectory surface hopping method, WIREs Comput Mol Sci 1, 620 (2011)

W R Duncan, O V Prezhdo, Theoretical studies of photoinduced electron transfer in dye-sensitized TiO2, ARPC 58, 143 (2007)

K Drukker, Basics of surface hopping in mixed quantum/classical simulations, J Comput Phys 153, 225 (1999)

J C Tully, Nonadiabatic molecular dynamics, IJQC 25, 299 (1991)

J C Tully, Molecular dynamics with electronic transitions, JCP 93, 1061 (1990)


S Pal, D J Trivedi, A V Akimov, B Aradi, T Frauenheim, O V Prezhdo, Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID, JCTC 12, 1436 (2016)

L Wang, D Trivedi, O V Prezhdo, Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics, JCTC 10, 3598 (2014)

L Wang, O V Prezhdo, A Simple Solution to the Trivial Crossing Problem in Surface Hopping, JPCL 5, 713 (2014)

M F Herman, Analysis of a surface hopping expansion that includes hops in classically forbidden regions, Chem Phys 433, 12 (2014)

X Zhu, D R Yarkony, Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: A more general construction procedure and an analysis of the diabatic representation, JCP 137, 22A511 (2012)

F Plasser, G Granucci, J Pittner, M Barbatti, M Persico, H Lischka, Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer, JCP 37, 22A514 (2012)

F Plasser, H Lischka, Semiclassical dynamics simulations of charge transport in stacked π-systems, JCP 134, 034309 (2011)

N Shenvi, J E Subotnik, W Yang, Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics, JCP 134, 144102 (2011)

T Nelson, S Fernandez-Alberti, V Chernyak, A E Roitberg, S Tretiak, Nonadiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated molecules, JPCB 115, 5402 (2011)

N Shenvi, Phase-space surface hopping: Nonadiabatic dynamics in a superadiabatic basis, JCP 130, 124117 (2009)

E Fabiano, G Goenhof, W Thiel, Approximate Switching Algorithms for Trajectory Surface Hopping, CP 351, 111 (2008)

R E Larsen, M J Bedard-Hearn, B J Schwartz, Exploring the role of decoherence in condensed-phase nonadiabatic dynamics: a comparison of different mixed quantum/classical simulation algorithms for the excited hydrated electron, JPCB 110, 20055 (2006)

C F Craig, W R Duncan, O V Prezhdo, Trajectory surface hopping in the time-dependent Kohn-Sham approach for electron-nuclear dynamic, PRL 95, 163001 (2005)

M Ben-Nun, J Quenneville, T J Martinez, Ab initio multiple spawning: photochemistry from first principles quantum molecular dynamics, JPCA 104, 5161 (2000)