Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method

A. Ojanperä; V. Havu; Lauri Lehtovaara; M. Puska

doi:10.1063/1.3700800

Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method

A. Ojanperä, V. Havu, Lauri Lehtovaara, M. Puska

Tutkimustuotos: Lehtiartikkeli › Article › Scientific › vertaisarvioitu

22 Sitaatiot (Scopus)

20 Lataukset (Pure)

Abstrakti

We derive equations for nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave (PAW) formalism. The discretization of the electrons is time-dependent as the augmentation functions depend on the positions of the nuclei. We describe the implementation of the Ehrenfest molecular dynamics equations within the real-space PAW method. We demonstrate the applicability of our method by studying the vibration of NaCl, the torsional rotation of H2C=NH+2 in both the adiabatic and the nonadiabatic regimes, and the hydrogen bombardment of C40H16.

Alkuperäiskieli	Englanti
Artikkeli	144103
Sivut	1-9
Sivumäärä	9
Julkaisu	Journal of Chemical Physics
Vuosikerta	136
Numero	14
DOI - pysyväislinkit	https://doi.org/10.1063/1.3700800
Tila	Julkaistu - 2012
OKM-julkaisutyyppi	A1 Julkaistu artikkeli, soviteltu

Tutkimusalat

Ehrenfest molecular dynamics
Nonadiabatic processes
PAW
TDDFT

Pääsy asiakirjaan

10.1063/1.3700800

1.3700800Final published version, 915 KB

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Siteeraa tätä

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abstract = "We derive equations for nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave (PAW) formalism. The discretization of the electrons is time-dependent as the augmentation functions depend on the positions of the nuclei. We describe the implementation of the Ehrenfest molecular dynamics equations within the real-space PAW method. We demonstrate the applicability of our method by studying the vibration of NaCl, the torsional rotation of H2C=NH+2 in both the adiabatic and the nonadiabatic regimes, and the hydrogen bombardment of C40H16.",

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AU - Ojanperä, A.

AU - Havu, V.

AU - Lehtovaara, Lauri

AU - Puska, M.

PY - 2012

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N2 - We derive equations for nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave (PAW) formalism. The discretization of the electrons is time-dependent as the augmentation functions depend on the positions of the nuclei. We describe the implementation of the Ehrenfest molecular dynamics equations within the real-space PAW method. We demonstrate the applicability of our method by studying the vibration of NaCl, the torsional rotation of H2C=NH+2 in both the adiabatic and the nonadiabatic regimes, and the hydrogen bombardment of C40H16.

AB - We derive equations for nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave (PAW) formalism. The discretization of the electrons is time-dependent as the augmentation functions depend on the positions of the nuclei. We describe the implementation of the Ehrenfest molecular dynamics equations within the real-space PAW method. We demonstrate the applicability of our method by studying the vibration of NaCl, the torsional rotation of H2C=NH+2 in both the adiabatic and the nonadiabatic regimes, and the hydrogen bombardment of C40H16.

KW - Ehrenfest molecular dynamics

KW - Nonadiabatic processes

KW - PAW

KW - TDDFT

KW - Ehrenfest molecular dynamics

KW - Nonadiabatic processes

KW - PAW

KW - TDDFT

KW - Ehrenfest molecular dynamics

KW - Nonadiabatic processes

KW - PAW

KW - TDDFT

U2 - 10.1063/1.3700800

DO - 10.1063/1.3700800

M3 - Article

VL - 136

SP - 1

EP - 9

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

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