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We present a theoretical model of matter-wave diffraction through a material nanostructure. This model is based on the numerical solution of the time-dependent Schr{\"o}dinger equation, which goes beyond the standard semi-classical…
A general formulation of stochastic thermodynamics is presented for open systems exchanging energy and particles with multiple reservoirs. By introducing a partition in terms of "macrostates" (e.g. sets of "microstates"), the consequence on…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
This dissertation is founded on the central notion that structural correlations in dense fluids, such as dense gases, liquids, and glasses, are directly related to fundamental interatomic forces. This relationship was identified early in…
The aim of this review is to provide a concise overview of some of the generic approaches that have been developed to deal with the statistical description of large systems of interacting dissipative 'units'. The latter notion includes,…
Understanding elementary mechanisms behind solid-state phase transformations and reactions is the key to optimizing desired functional properties of many technologically relevant materials. Recent advances in scanning transmission electron…
Elements of nuclear symmetry energy evaluated from different energy density functionals parametrized by fitting selective bulk properties of few representative nuclei are seen to vary widely. Those obtained from experimental data on nuclear…
Describing the behaviour of strongly interacting particles in the presence of disorder is among the most challenging problems in quantum many-body physics. The controlled setting of cold atom experiments provides a new avenue to address…
Molecular simulations have provided valuable insight into the microscopic mechanisms underlying homogeneous ice nucleation. While empirical models have been used extensively to study this phenomenon, simulations based on first-principles…
We develop a quasi-chemical theory for the study of packing thermodynamics in dense liquids. The situation of hard-core interactions is addressed by considering the binding of solvent molecules to a precisely defined `cavity' in order to…
We investigate hitherto unexplored regimes of probe scattering by atoms trapped in optical lattices: weak scattering by effectively random atomic density distributions and multiple scattering by arbitrary atomic distributions. Both regimes…
Stochastic chains represent a wide and key variety of phenomena in many branches of science within the context of Information Theory and Thermodynamics. They are typically approached by a sequence of independent events or by a memoryless…
We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
The local structure study reveals important aspects of the physical properties, because it is closely related to the electronic structure. Standard crystallographic analysis based on a space group fails to observe disorder in the crystal…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
Cellular solids and micro-lattices are a class of lightweight architected materials that have been established for their unique mechanical, thermal, and acoustic properties. It has been shown that by tuning material architecture, a…
The large body of experimental data on nuclear fission is analyzed with a semi-empirical ordering scheme based on the macro-microscopic approach and the separability of compound-nucleus and fragment properties on the fission path. We apply…
Despite their considerable practical and biological applications, the link between molecular properties, assembly conditions and self-organized structure in confined polymer solutions remains elusive. Here, we explore the lyotropic nematic…
We construct a new class of phenomenological equations of state for homogeneous matter for use in simulations of hot and dense matter in local thermodynamic equilibrium. We construct a functional form which respects experimental,…