Related papers: Path-ordered linked product approximation to the g…
Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which relies on approximations to the interacting wave function…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…
We develop and implement an exact conical intersection nonadiabatic wave packet dynamics method that combines the local diabatic representation, Strang splitting for the total molecular propagator, and discrete variable representation with…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
With an increasing complexity of nanoscopic systems and the modeling thereof, new theoretical tools are needed for a reliable calculation of complex systems with strong electronic correlations. To this end, we propose a new approach based…
The coherent interaction between free electrons and optical near-fields enables the active modulation of electron wave packets, a mechanism central to photon-induced near-field electron microscopy (PINEM). While existing theories…
We develop a formalism to accurately account for the renormalization of electronic structure due to quantum and thermal nuclear motions within the Born-Oppenheimer approximation. We focus on the fundamental energy gap obtained from…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
Spatial field correlation functions represent a key quantity for the description of mesoscopic phenomena in disordered media and the optical characterization of complex materials. Yet many aspects related to the vector nature of light waves…
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
We consider a prototype polyene chain: donor-$\pi$(bridge)-acceptor. The distance between the donor and the acceptor is varied by increasing the number of bridged atoms and rate of electron transfer, k$_{et}$ is studied for a series of…
We discuss physical properties of strongly correlated electron states for a linear chain obtained with the help of the recently proposed new method combining the exact diagonalization in the Fock space with an ab initio readjustment of the…
Mixture distributions are a workhorse model for multimodal data in information theory, signal processing, and machine learning. Yet even when each component density is simple, the differential entropy of the mixture is notoriously hard to…
Electronic decoherence processes in trans-polyacetylene oligomers are considered by explicitly computing the time dependent molecular polarization from the coupled dynamics of electronic and vibrational degrees of freedom in a mean-field…
By decoupling the geometric from the dynamical contributions in the scattering processes, we develop a method to compute the scattering matrix of electrons in a one-dimensional coherent conductor connected to two electrodes. In particular,…
An intrinsic measure of the quality of a variational wave function is given by its overlap with the ground state of the system. We derive a general formula to compute this overlap when quantum dynamics in imaginary time is accessible. The…
We investigate the extended Hubbard model as an approximation to the local and spatial entanglement of a one-dimensional chain of nanostructures where the particles interact via a long range interaction represented by a `soft' Coulomb…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…