Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group
METADATA ONLY
Loading...
Author / Producer
Date
2021-06-08
Publication Type
Journal Article
ETH Bibliography
yes
Citations
Altmetric
METADATA ONLY
Data
Rights / License
Abstract
In this work, we simulate the electron dynamics in molecular systems with the time-dependent density matrix renormalization group (TD-DMRG) algorithm. We leverage the generality of the so-called tangent-space TD-DMRG formulation and design a computational framework in which the dynamics is driven by the exact nonrelativistic electronic Hamiltonian. We show that by parametrizing the wave function as a matrix product state, we can accurately simulate the dynamics of systems including up to 20 electrons and 32 orbitals. We apply the TD-DMRG algorithm to three problems that are hardly targeted by time-independent methods: the calculation of molecular (hyper)polarizabilities, the simulation of electronic absorption spectra, and the study of ultrafast ionization dynamics.
Permanent link
Publication status
published
External links
Editor
Book title
Journal / series
Volume
17 (6)
Pages / Article No.
3320 - 3334
Publisher
American Chemical Society
Event
Edition / version
Methods
Software
Geographic location
Date collected
Date created
Subject
Organisational unit
03736 - Reiher, Markus / Reiher, Markus