QXMD: An open-source program for nonadiabatic quantum molecular dynamics

QXMD: An open-source program for nonadiabatic quantum molecular dynamics

QXMD is a scalable, parallel program for Quantum Molecular Dynamics simulations with various eXtensions. Its simulation engine is based on (time-dependent) density functional theory using pseudopotentials and a plane-wave basis set, while extensions include nonadiabatic electron–nuclei dynamics and...

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Bibliographic Details
Main Authors: Fuyuki Shimojo, Shogo Fukushima, Hiroyuki Kumazoe, Masaaki Misawa, Satoshi Ohmura, Pankaj Rajak, Kohei Shimamura, Lindsay Bassman, Subodh Tiwari, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Format: Article
Language:English
Published: Elsevier 2019-07-01
Series:SoftwareX
Online Access:http://www.sciencedirect.com/science/article/pii/S2352711019300512

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http://www.sciencedirect.com/science/article/pii/S2352711019300512

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