Related papers: Modeling Electronic Excited States of Molecules in…
Phase field models for two-phase flow with a surfactant soluble in possibly both fluids are derived from balance equations and an energy inequality so that thermodynamic consistency is guaranteed. Via a formal asymptotic analysis, they are…
Using the polarisation labelling spectroscopy, we performed the detailed analysis of the level structure of excited electronic states of the $^{39}$KCs molecule in the excitation energy interval between 17500~cm$^{-1}$ and 18600~cm$^{-1}$…
The spectrum of elementary excitations in one-dimensional quantum liquids is generically linear at low momenta. It is characterized by the sound velocity that can be related to the ground state energy. Here we study the spectrum at higher…
A short review of correlated electrons in molecular systems has been performed. Main attention has been focussed on ET salts, which are the d=2 systems. They show the Mott transition in high temperatures and the transition from the…
Low-energy excitations play a key role in all condensed-matter systems, yet there is limited understanding of their nature in glasses, where they correspond to local rearrangements of groups of particles. Here we introduce an algorithm to…
The software package DIALECT is introduced, which provides the capability of calculating excited-state properties and nonadiabatic dynamics of large molecular systems and can be applied to simulate energy and charge-transfer processes in…
Recent simulation and model system studies suggest that local structural excitations play an important role in the dynamics of liquids and glasses. Here, for the first time, we quantify excitation populations in real liquids, showing that…
We explore the interaction quench dynamics of two atoms with different masses and subject to different trapping potentials. Notably, under such anisotropic conditions, the nonequilibrium dynamics can lead to the occupation of molecular…
The exactly solvable Lieb-Liniger model of interacting bosons in one-dimension has attracted renewed interest as current experiments with ultra-cold atoms begin to probe this regime. Here we numerically solve the equations arising from the…
The laser excitation of an ion crystal to high lying and long-lived electronic states is a genuine many-body process even if in fact only a single ion is excited. This is a direct manifestation of the strong coupling between internal and…
A three-dimensional, space-frequency model for simulation of interaction in free-electron lasers (FELs) is presented. The model utilizes an expansion of the total electromagnetic field (radiation and space-charge waves) in terms of…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
Electromigrated nanoscale junctions have proven very useful for studying electronic transport at the single-molecule scale. However, confirming that conduction is through precisely the molecule of interest and not some contaminant or metal…
We calculate accurate potential energy curves for a ground-state He$^+$ ion interacting with a He atom in the lowest-energy metastable $^3\!S$ electronic state. We employ the full configuration interaction method, equivalent to exact…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
Acid solutions exhibit a variety of complex structural and dynamical features arising from the presence of multiple interacting reactive proton defects and counterions. However, disentangling the transient structural motifs of proton…
Simulation models are an absolute necessity in the human and social sciences, which can only very exceptionally use experimental science methods to construct their knowledge. Models enable the simulation of social processes by replacing the…
The Hubbard model is a challenging quantum many-body problem and serves as a benchmark for quantum computing research. Accurate computation of its ground and excited state energies is essential for understanding correlated electron systems.…
Resonant dipole-dipole interaction modifies the energy and decay rate of electronic excitations for finite one dimensional chains of ultracold atoms in an optical lattice. We show that collective excited states of the atomic chain can be…