Related papers: Combined cluster and atomic displacement expansion…
Thermodynamical properties of nuclear matter undergoing multifragmentation are studied within a simplified version of the statistical model. An exact analytical solution has been found for the grand canonical ensemble. Excluded volume…
Monolayer cluster growth in far-from-equilibrium systems is investigated by applying simulation and analytic techniques to minimal hard core particle (exclusion) models. The first model (I), for post-deposition coarsening dynamics, contains…
In the cluster expansion framework of Bose liquids we calculate analytical expressions of the two-body, three-body and four-body diagrams contributing to the g.s. energy of an infinite system of neutral alpha-particles at zero-temperature,…
We derive a variational cluster approximation for Heisenberg spin systems at finite temperature based on the ideas of the self-energy functional theory by Potthoff for fermionic and bosonic systems with local interactions. Partitioning the…
In this work we present a coupled-cluster theory for the propagation of multireference electronic systems initiating at general quantum mechanical states. Our formalism is based on the infinitesimal analysis of modified cluster operators,…
Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…
High-temperature ($q\to1$) asymptotics of 4d superconformal indices of Lagrangian theories have been recently analyzed up to exponentially suppressed corrections. Here we use RG-inspired tools to extend the analysis to the exponentially…
The thermodynamic mixing properties of alkali feldspar solid solutions between the Na and K end members were computed through atomistic simulations using a neural network potential. We performed combined molecular dynamics and Monte Carlo…
We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were…
Simple application of the Einstein model combined with the elastic description of solid state is developed. The frequency of quantum oscillators has been assumed as volume dependent and, furthermore, elastic energy terms of static character…
We present a systematic coarse-graining (CG) strategy for many particle molecular systems based on cluster expansion techniques. We construct a hierarchy of coarse-grained Hamiltonians with interaction potentials consisting of two, three…
The excitation spectrum of specific conformal field theories (CFT) with central charge $c=1$ can be described in terms of quasi-particles with charges $Q=-p,+1$ and fractional statistics properties. Using the language of Jack polynomials,…
We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…
We have implemented an Adaptive Mesh Refinement criterion explicitly designed to increase spatial resolution around discontinuities in the velocity field in ENZO cosmological simulations. With this technique, shocks and turbulent eddies…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
In the study of optical properties of large atomic system, a weak laser driving is often assumed to simplify the system dynamics by linearly coupled equations. Here, we investigate the light scattering properties of atomic ensembles beyond…
A Cluster Expansion Model (CEM), representing a relativistic extension of Mayer's cluster expansion, is constructed to study baryon number fluctuations in QCD. The temperature dependent first two coefficients, corresponding to the partial…
We consider a system of particles confined in a box $\La\subset\R^d$ interacting via a tempered and stable pair potential. We prove the validity of the cluster expansion for the canonical partition function in the high temperature - low…
In this article, a few problems related to multiscale modelling of magnetic materials at finite temperatures and possible ways of solving these problems are discussed. The discussion is mainly centred around two established multiscale…
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for…