Journal ArticleDOI
Molecular dynamics with electronic transitions
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In this article, a method for carrying out molecular dynamics simulations of processes that involve electronic transitions is proposed, where the time dependent electronic Schrodinger equation is solved self-consistently with the classical mechanical equations of motion of the atoms.Abstract:
A method is proposed for carrying out molecular dynamics simulations of processes that involve electronic transitions. The time dependent electronic Schrodinger equation is solved self‐consistently with the classical mechanical equations of motion of the atoms. At each integration time step a decision is made whether to switch electronic states, according to probabilistic ‘‘fewest switches’’ algorithm. If a switch occurs, the component of velocity in the direction of the nonadiabatic coupling vector is adjusted to conserve energy. The procedure allows electronic transitions to occur anywhere among any number of coupled states, governed by the quantum mechanical probabilities. The method is tested against accurate quantal calculations for three one‐dimensional, two‐state models, two of which have been specifically designed to challenge any such mixed classical–quantal dynamical theory. Although there are some discrepancies, initial indications are encouraging. The model should be applicable to a wide variety of gas‐phase and condensed‐phase phenomena occurring even down to thermal energies.read more
Citations
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Journal ArticleDOI
Generalized trajectory surface hopping method based on the Zhu-Nakamura theory.
TL;DR: The method uses a generalized recipe for the conservation of angular momentum after forbidden hops and an approximation for determining a nonadiabatic transition direction which is crucial when the coupling vector is unavailable, thereby ensuring its applicability to a wide class of chemical systems.
Journal ArticleDOI
Crossing Classified and Corrected Fewest Switches Surface Hopping
Jing Qiu,Xin Bai,Linjun Wang +2 more
TL;DR: A parameter-free crossing corrected FSSH (CC-FSSH) algorithm, which could treat multiple trivial crossings within a time interval and could potentially simulate general nonadiabatic dynamics in nanoscale materials with a high efficiency is proposed.
Journal ArticleDOI
Multiconfigurational molecular dynamics with quantum transitions : multiple proton transfer reactions
TL;DR: In this article, a multiconfigurational molecular dynamics with quantum transitions (MC•MDQT) method is proposed for the simulation of processes involving multiple proton transfer reactions.
Journal ArticleDOI
DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)
Alexander Humeniuk,Roland Mitrić +1 more
TL;DR: Trajectory-based non-adiabatic molecular dynamics simulations in excited singlet states for closed-shell molecular systems using charge-consistent tight-binding DFT with a long-range correction to avoid spurious charge transfer states.
Journal ArticleDOI
Novel Excitonic Solar Cells in Phosphorene–TiO2 Heterostructures with Extraordinary Charge Separation Efficiency
Liujiang Zhou,Jin Zhang,Zhiwen Zhuo,Liangzhi Kou,Wei Ma,Bin Shao,Aijun Du,Sheng Meng,Thomas Frauenheim +8 more
TL;DR: In this paper, a 1L-BP/TiO2 excitonic solar cell (XSC) based on the 1LBP/ TiO2(110) surface with a type-II band alignment was theoretically investigated, showing enhanced photoactivity.
References
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Journal ArticleDOI
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H+ with D2
John C. Tully,Richard K. Preston +1 more
TL;DR: In this article, an extension of the classical trajectory approach is proposed that may be useful in treating many types of nonadiabatic molecular collisions, where nuclei are assumed to move classically on a single potential energy surface until an avoided surface crossing or other region of large NDE coupling is reached.
Journal ArticleDOI
A fourier method solution for the time dependent Schrödinger equation as a tool in molecular dynamics
Dan Kosloff,Ronnie Kosloff +1 more
TL;DR: In this paper, a new method is presented for the solution of the time dependent SchrBdinger equation in its application to physical and chemical molecular phenomena, which is based on discretizing space and time on a grid, and using the Fourier method to produce both spatial derivatives, and second order differencing for time derivatives.
Book
Mathematical methods for digital computers
TL;DR: This is the book that many people in the world waiting for to publish, mathematical methods for digital computers, and the book lovers are really curious to see how this book is actually.
BookDOI
Dynamics of Molecular Collisions
TL;DR: In this paper, the potential energy surfaces and their effect on collision processes are discussed. But the authors focus on the nonadiabatic processes in collision theory and not on the classical trajectories of trajectories.
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Proton transfer in solution: Molecular dynamics with quantum transitions
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H+ with D2
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