Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method

2003 ◽  
Vol 109 (5) ◽  
pp. 251-267 ◽  
Author(s):  
Hans-Dieter Meyer ◽  
Graham A. Worth
Keyword(s):  
Molecular Dynamics ◽  
Time Dependent ◽  
Quantum Molecular Dynamics ◽  
Density Operators

scholarly journals Propagation of Wave Packets for Systems Presenting Codimension One Crossings

2021 ◽  
Author(s):  
Clotilde Fermanian-Kammerer ◽  
Caroline Lasser ◽  
Didier Robert
Keyword(s):  
State Physics ◽  
Molecular Dynamics ◽  
Solid State ◽  
Hamiltonian Systems ◽  
Coherent States ◽  
Wave Packets ◽  
Time Dependent ◽  
Quantum Molecular Dynamics ◽  
Solid State Physics ◽  
Codimension One

AbstractWe analyze the propagation of wave packets through general Hamiltonian systems presenting codimension one eigenvalue crossings. The class of time-dependent Hamiltonians we consider is of general pseudodifferential form with subquadratic growth. It comprises Schrödinger operators with matrix-valued potential, as they occur in quantum molecular dynamics, but also covers matrix-valued models of solid state physics describing the motion of electrons in a crystal. We calculate precisely the non-adiabatic effects of the crossing in terms of a transition operator, whose action on coherent states can be spelled out explicitly.

scholarly journals Electron Trapping in Amorphous Silicon - A Quantum Molecular Dynamics Study

1990 ◽  
Vol 192 ◽  
Author(s):  
Lin H. Yang ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Silicon ◽  
Numerical Solutions ◽  
Excess Electron ◽  
Time Dependent ◽  
Electron Trapping ◽  
Quantum Molecular Dynamics ◽  
Time Dynamics ◽  
Electrons And Ions ◽  
Localization Behavior

ABSTRACTQuantum molecular dynamics (QMD) simulations provide the real-time dynamics of electrons and ions through numerical solutions of the time-dependent Schrodinger and Newton equations, respectively. Using the QMD approach we have investigated the localization behavior of an excess electron in amorphous silicon at finite temperatures. For time scales on the order of a few picoseconds, we find the excess electron is localized inside a void of radius ∼ 3 Å at finite temperatures.

Time-dependent many-electron phenomena in quantum molecular dynamics

2010 ◽  
Vol 108 (21-23) ◽  
pp. 3213-3222 ◽  
Author(s):  
Keith Runge ◽  
David A. Micha
Keyword(s):  
Molecular Dynamics ◽  
Time Dependent ◽  
Quantum Molecular Dynamics

KINEMATIC CORRELATION OF THE TERNARY FISSION FOR THE SYSTEM197Au+197Au

2010 ◽  
Vol 19 (02) ◽  
pp. 307-318 ◽  
Author(s):  
JUNLONG TIAN ◽  
XIAN LI ◽  
SHIWEI YAN ◽  
XIZHEN WU ◽  
ZHUXIA LI
Keyword(s):  
Molecular Dynamics ◽  
Time Dependent ◽  
Ternary Fission ◽  
Quantum Molecular Dynamics ◽  
Heavy Nuclei ◽  
Dynamics Model ◽  
Mass Distributions ◽  
Fission Fragments

Collisions of very heavy nuclei197Au +197Au at the energy of 15A MeV has been studied with the improved quantum molecular dynamics model. The experimental mass distributions of ternary fission fragments for the system197Au +197Au are reproduced well. The direct and sequential ternary fission modes are studied by the time dependent snapshots of typical ternary events. The analysis of deviation from Viola systematics indicates the nonstatistical feature of the ternary fission in these reactions.

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