TY  - JOUR
A1  - Flad, Heinz-Jürgen
A1  - Flad-Harutyunyan, Gohar
A1  - Schulze, Bert-Wolfgang
T1  - Explicit Green operators for quantum mechanical Hamiltonians
BT  - II. edge-type singularities of the helium atom
JF  - Asian-European journal of mathematics : AEJM
N2  - We extend our approach of asymptotic parametrix construction for Hamiltonian operators from conical to edge-type singularities which is applicable to coalescence points of two particles of the helium atom and related two electron systems including the hydrogen molecule. Up to second-order, we have calculated the symbols of an asymptotic parametrix of the nonrelativistic Hamiltonian of the helium atom within the Born-Oppenheimer approximation and provide explicit formulas for the corresponding Green operators which encode the asymptotic behavior of the eigenfunctions near an edge.
KW  - Singular analysis
KW  - Schrodinger equation
KW  - many-electron systems
KW  - asymptotic properties of eigenfunctions
Y1  - 2020
U6  - https://doi.org/10.1142/S1793557120501223
SN  - 1793-5571
SN  - 1793-7183
VL  - 13
IS  - 7
PB  - World Scientific
CY  - Singapore
ER  - 
TY  - JOUR
A1  - Schmidt, Burkhard
A1  - Lorenz, Ulf
T1  - WavePacket
BT  - a Matlab package for numerical quantum dynamics. I: Closed quantum systems and discrete variable representations
JF  - Computer physics communications : an international journal devoted to computational physics and computer programs in physics
N2  - WavePacket is an open-source program package for the numerical simulation of quantum-mechanical dynamics. It can be used to solve time-independent or time-dependent linear Schrödinger and Liouville–von Neumann-equations in one or more dimensions. Also coupled equations can be treated, which allows to simulate molecular quantum dynamics beyond the Born–Oppenheimer approximation. Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate experiments involving tailored light pulses in photo-induced physics or chemistry. The graphical capabilities allow visualization of quantum dynamics ‘on the fly’, including Wigner phase space representations. Being easy to use and highly versatile, WavePacket is well suited for the teaching of quantum mechanics as well as for research projects in atomic, molecular and optical physics or in physical or theoretical chemistry. The present Part I deals with the description of closed quantum systems in terms of Schrödinger equations. The emphasis is on discrete variable representations for spatial discretization as well as various techniques for temporal discretization. The upcoming Part II will focus on open quantum systems and dimension reduction; it also describes the codes for optimal control of quantum dynamics. The present work introduces the MATLAB version of WavePacket 5.2.1 which is hosted at the Sourceforge platform, where extensive Wiki-documentation as well as worked-out demonstration examples can be found.
KW  - Schrodinger equation
KW  - Quantum dynamics
KW  - Numerical propagation
KW  - Bound states
KW  - Discrete variable representation
KW  - Non-adiabatic transitions
Y1  - 0207
U6  - https://doi.org/10.1016/j.cpc.2016.12.007
SN  - 0010-4655
SN  - 1879-2944
VL  - 213
SP  - 223
EP  - 234
PB  - Elsevier
CY  - Amsterdam
ER  -