152 citations · 665 across the 19 of their papers we have counts for
8 papers · 1 filter
Dynamical approximations for composite quantum systems: Assessment of error estimates for a separable ansatz
Irene Burghardt, Rémi Carles, Clotilde Fermanian Kammerer +2
Numerical studies are presented to assess error estimates for a separable (Hartree) approximation for dynamically evolving composite quantum systems which exhibit distinct scales d…
Excitons: Energetics and spatio-temporal dynamics
Seogjoo J. Jang, Irene Burghardt, Chao-Ping Hsu +1
The concept of an exciton as a quasiparticle that represents collective excited states was originally adapted from solid-state physics and has been successfully applied to molecula…
Quantum dynamics and spectroscopy of dihalogens in solid matrices. II. Theoretical aspects and G-MCTDH simulations of time-resolved coherent Raman spectra of Schrödinger cat states of the embedded cluster
David Picconi, Jeffrey A. Cina, Irene Burghardt
This companion paper to [D. Picconi et al., J. Chem. Phys. 150 (2019)] presents quantum dynamical simulations, using the Gaussian-based multiconfigurational time-dependent Hartree…
Quantum dynamics and spectroscopy of dihalogens in solid matrices. I. Efficient simulation of the photodynamics of the embedded cluster using the G-MCTDH method
David Picconi, Jeffrey A. Cina, Irene Burghardt
The molecular dynamics following the electronic photoexcitation of the iodine molecule embedded in solid krypton are studied qu…
Tangent space formulation of the Multi-Configuration Time-Dependent Hartree equations of motion: The projector-splitting algorithm revisited
Matteo Bonfanti, Irene Burghardt
The derivation of the time-dependent variational equations of the Multi-Configuration Time-Dependent Hartree (MCTDH) method for high-dimensional quantum propagation is revisited fr…
Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics
K. Falahati, H. Tamura, H. Burghardt +1
Light absorption of myoglobin triggers diatomic ligand photolysis and spin crossover transition of iron(II) that initiate protein conformational change. The photolysis and spin cro…