@inproceedings{a3825e1f3bdc465485b2ced3e6f40878,
title = "The hybrid quantum trajectory/electronic structure DFTB-based approach to molecular dynamics",
abstract = "This paper describes a quantum trajectory (QT) approach to molecular dynamics with quantum corrections on behav-ior of the nuclei interfaced with the on-the-y evaluation of electronic structure (ES). Nuclear wavefunction is repre-sented by an ensemble of trajectories, concurrently propa-gated in time under the in uence of the quantum and classi-cal forces. For scalability to high-dimensional systems (hun-dreds of degrees of freedom), the quantum force is computed within the Linearized Quantum Force (LQF) approximation. The classical force is determined from the ES calculations, performed at the Density Functional Tight Binding (DFTB) level. High throughput DFTB version is implemented in a massively parallel environment using Open MP/MPI. The dynamics has also been extended to describe the Boltzmann (imaginary-time) evolution defining temperature of a molec-ular system. The combined QTES-DFTB code has been used to study reaction dynamics of systems consisting of up to 111 atoms.",
keywords = "ACM Proceedings, Density functional tight bind-ing, Dynamics, Electronic structure, Quantum trajec-tory, Scientific-computing",
author = "Lei Wang and Mazzuca, {James W.} and Sophya Garashchuk and Jacek Jakowski",
year = "2014",
doi = "10.1145/2616498.2616503",
language = "English",
isbn = "9781450328937",
series = "ACM International Conference Proceeding Series",
publisher = "Association for Computing Machinery",
booktitle = "Proceedings of the XSEDE 2014 Conference",
note = "2014 Annual Conference on Extreme Science and Engineering Discovery Environment, XSEDE 2014 ; Conference date: 13-07-2014 Through 18-07-2014",
}