Efficient real-time time-dependent density functional theory method and its application to a collision of an ion with a 2D material

Efficient real-time time-dependent density functional theory method and its application to a collision of an ion with a 2D material

We have developed an efficient real-time time-dependent density functional theory (TDDFT) method that can increase the effective time step from

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Bibliographische Detailangaben
Veröffentlicht in:Physical review letters 2015-02, Vol.114 (6), p.063004-063004, Article 063004
Hauptverfasser: Wang, Zhi, Li, Shu-Shen, Wang, Lin-Wang
Format: Artikel
Sprache:eng
Schlagworte:
Algorithms
Computer simulation
Density functional theory
Electronics
Energy transfer
Kinetic energy
Molecular dynamics
Real time
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Zusammenfassung:We have developed an efficient real-time time-dependent density functional theory (TDDFT) method that can increase the effective time step from
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.114.063004