Related papers: A multi-species exchange model for fully fluctuati…
Theoretical foundation and application of the generalized spin-fermion (sp-d) exchange lattice model to magnetic and diluted magnetic semiconductors are discussed. The capabilities of the model to describe spin quasi-particle spectra are…
Systems comprising a turbulent channel flow overlaying a permeable bed can be found in a variety of industrial and natural applications (e.g. urban planning, fracking, submerged vegetation). One important realization of this system is at…
We investigate a generic, parallel replica-exchange framework for Monte Carlo simulations based on the Wang-Landau method. To demonstrate its advantages and general applicability for massively parallel simulations of complex systems, we…
Variable charge models (e.g., EEM, QEq, ES+) in reactive molecular dynamics simulations often inherently impose a global charge transfer between atoms (approximating each system as ideal metal). Consequently, most surface processes (e.g.,…
Computer simulation studies on the miscibility behavior and single chain properties in binary polymer blends are reviewed. We consider blends of various architectures in order to identify important architectural parameters on a coarse…
We propose a field-theoretical approach to a polymer system immersed in an ideal mixture of clustering centers. The system contains several species of these clustering centers with different functionality, each of which connects a fixed…
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
Long-range interacting systems may exhibit ensemble inequivalence and can possibly attain equilibrium states under completely open conditions, for which energy, volume and number of particles simultaneously fluctuate. Here we consider a…
We propose an XML-based standard for formulation of field theoretical models. The goal of creation of such a standard is to provide a way for an unambiguous exchange and cross-checking of results of computer calculations in high energy…
We introduce a class of multispecies exclusion processes with long-range swap interactions, incorporating species-dependent interpolation between TASEP-type and drop--push-type dynamics: each species $i$ is assigned a parameter $\mu_i$…
We study low-dimensional quantum systems with analytical and computational methods. Firstly, the one-dimensional extended $t$-$V$ model of fermions with interactions of a finite range is investigated. The model exhibits a phase transition…
A full implementation of the Boltzmann-Langevin equation for fermionic systems is introduced in a transport model for dissipative collisions among heavy nuclei. Fluctuations are injected in phase space and not, like in more conventional…
It is common to study polymer physics through the use of idealized single-chain models, and the most popular of these is the freely jointed chain model. In certain thermodynamic ensembles, statistical mechanical treatment of this model is…
Reaction networks in the bulk and on surfaces are widespread in physical, chemical and biological systems. In macroscopic systems, which include large populations of reactive species, stochastic fluctuations are negligible and the reaction…
We study a trapped system of fermions with an attractive zero-range two-body interaction using the Shell-Model Monte Carlo method. The method provides {\em ab initio} results in the low $N$ limit where mean-field theory is not applicable.…
We derive a general mean-field theory of inhomogeneous polymer dynamics; a theory whose form has been speculated and widely applied, but not heretofore derived. Our approach involves a functional integral representation of a…
We introduce a framework for developing efficient and interpretable climate emulators (CEs) for economic models of climate change. The paper makes two main contributions. First, we propose a general framework for constructing carbon-cycle…
In this paper, phase field models are developed for multi-component vesicle membranes with different lipid compositions and membranes with free boundary. These models are used to simulate the deformation of membranes under the elastic…
We study a solution of interacting semiflexible polymers with curvature energy in poor-solvent conditions on the d-dimensional cubic lattice using mean-field theory and Monte Carlo computer simulations. Building upon past studies on a…
Self-interacting scalar quantum field theories possessing $PT$-symmetry are physically admissible since their energy spectrum is real and bounded below. However, models with $PT$-invariant potentials can have complex actions in general and…