Related papers: A quantum dynamics method for excited electrons in…
Cavity-mediated light-matter coupling can dramatically alter opto-electronic and physico-chemical properties of a molecule. Ab initio theoretical predictions of these systems need to combine non-perturbative, many-body electronic structure…
We derive the exact reduced density matrix for the electrons in an analytically solvable electron-phonon model. Here, the electrons are described as a Luttinger liquid that is coupled to Einstein phonons. We further derive analytical…
Assuming a delta pulse excitation, quantum wavepackets are propagated on the excited state manifold in the energy range from 3.4-5.0 eV for coronene and 2.4-3.5 eV for circumcoronene to study the time evolution of the states as well as…
Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…
Many-body techniques based on the double unitary coupled cluster ansatz (DUCC) can be used to downfold electronic Hamiltonians into low-dimensional active spaces. It can be shown that the resulting dimensionality reduced Hamiltonians are…
We investigate the quantum dynamics of an atomic mixture composed of two multi-atom ensembles. Each ensemble is driven separately by a coherent laser field, respectively, and dampens via the interactions with the environmental vacuum…
We develop a formalism based on a time-dependent wave-function ansatz to study correlations of photons emitted from a collection of two-level quantum emitters. We show how to simulate the system dynamics and evaluate the intensity of the…
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…
We investigate the dynamics of entanglement in the excitation transfer through a chain of interacting molecules. In the case of two-molecule coupled to noisy environments we show that entanglement can be further enhanced if the distance…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
We consider a damped oscillator mode that is resonantly driven and is coupled to an arbitrary target system via the position quadrature operator. For such a composite open quantum system, we develop a numerical method to compute the reduced…
The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
We study theoretically the simultaneous, photo-induced two-particle excitations of strongly correlated systems on the basis of the Hubbard model. Under certain conditions specified in this work, the corre- sponding transition probability is…
Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next generation technologies. A deeper understanding of carrier dynamics in molecular junctions is…
We study the dynamics of atoms interacting periodically with a dissipative optical cavity and employ Floquet theory to analyze their low-frequency behavior. By means of an effective atom-only master equation, valid in the bad cavity regime,…
Solving the challenging problem of the amplification and generation of an electromagnetic field in nanostructures enables to implement many properties of the electromagnetic field at the nanoscale in novel practical applications. A…
Phototrophic organisms such as plants, photosynthetic bacteria and algae use microscopic complexes of pigment molecules to absorb sunlight. Within the light-harvesting complexes, which frequently have several functional and structural…
Observation of internal quantum dynamics relies on correlations between the system being observed and the measurement apparatus. We propose using the center-of-mass (c.m.) degrees of freedom of atoms and molecules as a "built-in" monitoring…