Related papers: Quasi-chemical approximation for polyatomic mixtur…
Exact and approximate expressions for thermodynamic characteristics of heated matter, which consists of particles with finite mass-widths, are constructed. They are expressed in terms of Fermi/Bose distributions and spectral functions,…
State-of-the-art lattice QCD studies of hot and dense strongly interacting matter currently rely on extrapolation from zero or imaginary chemical potentials. The ill-posedness of numerical analytic continuation puts severe limitations on…
We present Python Quasi-classical atom-molecule scattering (PyQCAMS), a new Python package for atom-molecule scattering within the quasi-classical trajectory approach. The input consists of mass, collision energy, impact parameter, and…
The influence of ions on the bulk phase behavior of binary liquid mixtures acting as their solvents and on the corresponding interfacial structures close to a planar wall is investigated by means of density functional theory based on local…
We propose a unified framework for dealing with matching rules of quasiperiodic patterns, relevant for both tiling models and real world quasicrystals. The approach is intended for extraction and validation of a minimal set of matching…
Based on a newly developed contact-density chain-growth algorithm, we have simulated a nongrafted peptide in the vicinity of different attractive substrates. We analyzed the specificity of the peptide adsorption by focussing on the…
We present two recent applications of lattice-gas modeling techniques to electrochemical adsorption on catalytically active metal substrates: urea on Pt(100) and (bi)sulfate on Rh(111). Both involve the specific adsorption of small…
The quasi likelihood analysis is generalized to the partial quasi likelihood analysis. Limit theorems for the quasi likelihood estimators, especially the quasi Bayesian estimator, are derived in the situation where existence of a slow…
In view of the wide success of molecular quasi-chemical theory of liquids, this paper develops the soft-cutoff version of that theory. This development has important practical consequences in the common cases that the packing contribution…
We compare our 2+1 flavor, staggered QCD lattice results with a quasiparticle picture. We determine the pressure, the energy density, the baryon density, the speed of sound and the thermal masses as a function of T and $\mu_B$. For the…
We develop a Non-Crossing Approximation (NCA) for the effective cluster problem of the recently developed Dynamical Cluster Approximation (DCA). The DCA technique includes short-ranged correlations by mapping the lattice problem onto a…
The qualitative solvent- and temperature-dependent conformational behavior of a peptide in the proximity of solid substrates with different adsorption properties is investigated by means of a simple lattice model. The resulting pseudophase…
The accurate and efficient computation of the deformation of crystalline solids requires the coupling of atomistic models near lattice defects such as cracks and dislocations with coarse-grained models away from the defects. Quasicontinuum…
The spectral properties of the Wilson-Dirac operator in 2-dimensional QED responsible for the appearance of exceptional configurations in quenched simulations are studied in detail. The mass singularity structure of the quenched functional…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Despite extensive experimental and theoretical efforts, a concise quantitative theory to predict the occurrence of like-charge attraction (LCA) between polarizable spheres remains elusive. In this work, we first derive a novel three-point…
Within the Quartet Condensation Model (QCM), the isovector pairing correlations for $N = Z$ nuclei are described with a very high accuracy by a condensate of $\alpha$-like quartets. The usual approach involves cumbersome recurrence…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
At its core, hydrodynamics is a many-body low-energy effective theory for the long-wavelength, long-timescale dynamics of conserved charges in systems close to thermodynamic equilibrium. It has a wide range of applications spanning from…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…