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A thermodynamically consistent particle-based model for fluid dynamics with continuous velocities and a non-ideal equation of state is presented. Excluded volume interactions are modeled by means of biased stochastic multiparticle…
The implementation and validation of the adaptive buffered force QM/MM method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM functionality in each code, extending it to allow for…
In this paper we construct energy based numerical methods free of ghost forces in three dimensional lattices arising in crystalline materials. The analysis hinges on establishing a connection of the coupled system to conforming finite…
We present in this paper a rigorous theoretical framework to show stability, convergence and accuracy of improved edge-based and face-based smoothed finite element methods (bESFEM and bFS-FEM) for nearly-incompressible elasticity problems.…
Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy,…
A field theory is presented for predicting damage and fracture in quasi-brittle materials. The approach taken here is new and blends a non-local constitutive law with a two-point phase field. In this formulation, the material displacement…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
I recently proposed a method of bosonization based on the use of coherent states of fermion composites, whose validity was restricted to smooth structure functions. In the present paper I remove this limitation and derive results which hold…
Accurate simulations of thermalization in open quantum systems require a reliable representation of the bath correlation function (BCF). Numerical approaches, such as the hierarchical equations of motion and the pseudomode method,…
We examine a proposal by Sherson and Moelmer to generate polarization-squeezed light in terms of the quantum stochastic calculus (QSC). We investigate the statistics of the output field and confirm their results using the QSC formalism. In…
Excitonic couplings between (bacterio)chlorophyll molecules are necessary for simulating energy transport in photosynthetic complexes. Many techniques for calculating the couplings are in use, from the simple (but inaccurate) point-dipole…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
The BCS-BEC crossover realized experimentally with ultra-cold Fermi gases may be considered as one of the important scientific achievements occurred during the last several years. The flexibility for operating on these systems on the…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
In this paper we discuss a hybridised method for FEM-BEM coupling. The coupling from both sides use a Nitsche type approach to couple to the trace variable. This leads to a formulation that is robust and flexible with respect to…
We investigate a quasicontinuum method by means of analytical tools. More precisely, we compare a discrete-to-continuum analysis of an atomistic one-dimensional model problem with a corresponding quasicontinuum model. We consider next and…
Designing high-precision and efficient schemes is of crucial importance for quantum parameter estimation in practice. The estimation scheme based on continuous quantum measurement is one possible type of this, which looks also the most…
A novel mathematical model for fiber-reinforced materials is proposed. It is based on a 1-dimensional beam model for the thin fiber structures, a flexible and general 3-dimensional elasticity model for the matrix and an overlapping domain…
We address the issue of coupling variables which are essentially classical to variables that are quantum. Two approaches are discussed. In the first (based on collaborative work with L.Di\'osi), continuous quantum measurement theory is used…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…