Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group

• URL: http://arxiv.org/abs/2010.02049v2
• Date: Sat, 5 Jun 2021 16:45:51 GMT
• Title: Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group
• Authors: Alberto Baiardi
• Abstract summary: We use the Time-Dependent Density Matrix Renormalization Group (TD-DMRG) algorithm to simulate the electron dynamics in molecular systems. 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.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• 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 non-relativistic 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.

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