Numerical quantum dynamics using WavePacket: I. Closed quantum systems and discrete variable representations: Difference between revisions
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* Publication also listed at [https://zbmath.org/?q=an%3A1376.81005 zbMATH:1376.81005] | * Publication also listed at [https://zbmath.org/?q=an%3A1376.81005 zbMATH:1376.81005] | ||
* Software also listed at [https://zbmath.org/software/19829 swMATH:19829] | * Software also listed at [https://zbmath.org/software/19829 swMATH:19829] | ||
== Problem Statement == | |||
Numerical quantum dynamics, [https://www.wikidata.org/wiki/Q7269042 wikidata:Q7269042] | |||
For atoms, molecules and possible also other fields, including interaction of quantum systems with external fields within the semi-classical dipole approximation | |||
=== Object of Research and Objective === | |||
Although WavePacket is made for general quantum systems, so far it has been developed/used mainly for describing the dynamics of molecules, i.e., typically the motion of the comprising nuclei. Especially when low masses (e.g. hydrogen atoms), low energies, and/or low temperatures are involved, the dynamics of the nuclei may be subject to quantum effects. Hence, the modeling of ''small'' molecules should be based on quantum mechanical modeling. Because of the computational effort increasing steeply (exponentially?) with the number of atoms, this can not be done for ''large'' molecules. However, due to recent advances both in computer hardware and in modeling/algorithms, the border between ''small'' and ''large'' is constantly shifting toward the latter ... | |||
=== Procedure === | |||
<img src="flowchart.jpg" width="500" height="100"> | |||
* '''qm_setup''': Before WavePacket simulations, initialize a wave function object. | |||
* '''qm_init''': Initialize your simulation scenario, i.e. potential and kinetic energy operators, spatial and temporal discretization, coupling to external fields, set initial state. | |||
* '''qm_bound''': Solving the time-independent Schrödinger equation (TISE), i.e., calculate stationary bound states of a quantum system. Note that there is a substantial choice of spatial discretizations built-in for numerical solution of the TISE. | |||
* '''qm_propa''': Solving the time-dependent Schrödinger equation (TDSE), i.e., propagate the state of a quantum state in time. Note that there is a substantial choice of different integration methods built-in for numerical solution of the TDSE. | |||
* '''qm_cleanup''': After WavePacket simulations, clean up everything ... | |||
=== Involved Disciplines === | |||
* Theoretical Chemistry, [https://www.wikidata.org/wiki/Q321150 wikidata:Q321150] | |||
* Femto-chemistry, see, e.g., 1996 nobel prize in chemistry for A.H.Zewail, [https://www.wikidata.org/wiki/Q106624 wikidata:Q106624] | |||
* Molecular physics, [https://www.wikidata.org/wiki/Q489328 wikipedia:Q489328] | |||
Connection to other MaRDI projects and to other NFDI consortia yet to be established | |||
Revision as of 13:54, 8 December 2022
- Author: Burkhard Schmidt, ORCID:0000-0002-9658-499X, personal web page: www.qcmd.info
- Publication also listed at zbMATH:1376.81005
- Software also listed at swMATH:19829
Problem Statement
Numerical quantum dynamics, wikidata:Q7269042
For atoms, molecules and possible also other fields, including interaction of quantum systems with external fields within the semi-classical dipole approximation
Object of Research and Objective
Although WavePacket is made for general quantum systems, so far it has been developed/used mainly for describing the dynamics of molecules, i.e., typically the motion of the comprising nuclei. Especially when low masses (e.g. hydrogen atoms), low energies, and/or low temperatures are involved, the dynamics of the nuclei may be subject to quantum effects. Hence, the modeling of small molecules should be based on quantum mechanical modeling. Because of the computational effort increasing steeply (exponentially?) with the number of atoms, this can not be done for large molecules. However, due to recent advances both in computer hardware and in modeling/algorithms, the border between small and large is constantly shifting toward the latter ...
Procedure
<img src="flowchart.jpg" width="500" height="100">
- qm_setup: Before WavePacket simulations, initialize a wave function object.
- qm_init: Initialize your simulation scenario, i.e. potential and kinetic energy operators, spatial and temporal discretization, coupling to external fields, set initial state.
- qm_bound: Solving the time-independent Schrödinger equation (TISE), i.e., calculate stationary bound states of a quantum system. Note that there is a substantial choice of spatial discretizations built-in for numerical solution of the TISE.
- qm_propa: Solving the time-dependent Schrödinger equation (TDSE), i.e., propagate the state of a quantum state in time. Note that there is a substantial choice of different integration methods built-in for numerical solution of the TDSE.
- qm_cleanup: After WavePacket simulations, clean up everything ...
Involved Disciplines
- Theoretical Chemistry, wikidata:Q321150
- Femto-chemistry, see, e.g., 1996 nobel prize in chemistry for A.H.Zewail, wikidata:Q106624
- Molecular physics, wikipedia:Q489328
Connection to other MaRDI projects and to other NFDI consortia yet to be established
