Related papers: Modelling Electron Transfers Using Quasidiabatic H…
The spinless Falicov-Kimball model exhibits outside the particle-hole symmetric point different stable nonhomogeneous charge orderings. These include the well known charge stripes and a variety of orderings with phase separated domains,…
We study an electron distribution under a quasiperiodic potential in light of hyperuniformity, aiming to establish a classification and analysis method for aperiodic but orderly density distributions realized in, e.g., quasicrystals. Using…
Quantum simulation of many-body systems are one of the most interesting tasks of quantum technology. Among them is the preparation of a many-body system in its ground state when the vanishing energy gap makes the cooling mechanisms…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
Identifying the microscopic nature of non-equilibrium energy transfer mechanisms among electronic, spin and lattice degrees of freedom is central for understanding ultrafast phenomena such as manipulating magnetism on the femtosecond…
We theoretically study the effect of electron-electron interactions on the metallic state of quasicrystals. To address the problem, we introduce the extended Hubbard model on the Ammann-Beenker tiling as a simple theoretical model. The…
Many-polaron systems with finite charge-carrier density are often encountered experimentally. However, until recently, no satisfactory theoretical description of these systems was available even in the framework of simple models such as the…
Beyond the dielectric continuum description initiated by Marcus theory, the nowadays standard theoretical approach to study electron transfer (ET) reactions in solution or at interfaces is to use classical force field or ab initio Molecular…
The energy levels of the first few low-lying states of helium and lithium atoms in intense magnetic fields up to $\approx 10^8-10^9$~T are calculated in this study. A pseudospectral method is employed for the computational procedure. The…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the canonical reaction coordinate -- the vertical energy gap. For these calculations, electron transfer is typically…
The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
We extend a recently introduced semiclassical approach to calculating the influence of local lattice fluctuations on electronic properties of metals and metallic molecular crystals. The effective action of electrons in degenerate orbital…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
Quasi-static protocols for systems that feature a mixed phase-space with both chaos and quasi-regular regions are beyond the standard paradigm of adiabatic processes. We focus on a many-body system of atoms that are described by the…
The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processes occurring in these two states are a difficult test for…
Some chemical reactions are described by electron transfer (ET) processes. The underlying mechanism could be modeled as a polaron motion in the molecular crystal-the Holstein model. By taking spin degrees of freedom into consideration, we…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…