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.

Excess electron interaction with radiosensitive 5-bromopyrimidine in aqueous solution: a combined ab initio molecular dynamics and time-dependent wave-packet study

2015 ◽  
Vol 17 (30) ◽  
pp. 19797-19805 ◽  
Author(s):  
Changzhe Zhang ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Wave Packet ◽  
Ab Initio ◽  
Excess Electron ◽  
Time Dependent ◽  
Ab Initio Molecular Dynamics ◽  
Electron Interaction ◽  
Secondary Electrons ◽  
Target Molecule

Radiation-generated secondary electrons can induce resonance processes in a target molecule and fragment it via different pathways.

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.

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
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