Optimal control theory for quantum-classical systems: Ehrenfest molecular dynamics based on time-dependent density-functional theory

A. Castro, E. K.U. Gross

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

We derive the fundamental equations of an optimal control theory for systems containing both quantum electrons and classical ions. The system is modeled with Ehrenfest dynamics, a non-adiabatic variant of molecular dynamics. The general formulation, that needs the fully correlated manyelectron wavefunction, can be simplified by making use of time-dependent density-functional theory. In this case, the optimal control equations require some modifications that we will provide. The abstract general formulation is complemented with the simple example of the H+ 2 molecule in the presence of a laser field.

Original languageAmerican English
Article number025204
JournalJournal of Physics A: Mathematical and Theoretical
Volume47
Issue number2
DOIs
StatePublished - 17 Jan 2014
Externally publishedYes

Fingerprint

Dive into the research topics of 'Optimal control theory for quantum-classical systems: Ehrenfest molecular dynamics based on time-dependent density-functional theory'. Together they form a unique fingerprint.

Cite this