Related papers: The modified quasichemical model in the Distinguis…
A multiscale numerical method is proposed for the solution of semi-linear elliptic stochastic partial differential equations with localized uncertainties and non-linearities, the uncertainties being modeled by a set of random parameters. It…
Energy-based fragmentation methods approximate the potential energy of a molecular system as a sum of contribution terms built from the energies of particular subsystems. Some such methods reduce to truncations of the many-body expansion…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Recently, triple decomposition has attracted increasing attention for decomposing third-order tensors into three factor tensors. However, this approach is limited to third-order tensors and enforces uniformity in the lower dimensions across…
In this paper, explicit method of constructing approximations (the Triangle Entropy Method) is developed for nonequilibrium problems. This method enables one to treat any complicated nonlinear functionals that fit best the physics of a…
Understanding the relationship between microscopic structure and macroscopic thermodynamic properties is a central challenge in the study of complex fluids. The Kirkwood-Buff (KB) theory offers an elegant and powerful framework for bridging…
We present selfdual manifolds for coupled Potts models on the triangular lattice. We exploit two different techniques: duality followed by decimation, and mapping to a related loop model. The latter technique is found to be superior, and it…
We address the problem of approximating an unknown function from its discrete samples given at arbitrarily scattered sites. This problem is essential in numerical sciences, where modern applications also highlight the need for a solution to…
We establish explicit duality transformations for systems of M q-state Potts models coupled through their local energy density, generalising known results for M=1,2,3. The M-dimensional space of coupling constants contains a selfdual…
Microalloying elements tend to segregate to the matrix-precipitate phase boundaries to reduce the interfacial energy. The segregation mechanism is emerging as a novel design strategy for developing precipitation-hardened alloys with…
Aussel et al. (J Optim Theory Appl 170 818-837 2016) introduced the concept of projected solutions for the quasi-variational inequalities with a non-self constraint map, that is, the case where the constraint map may take values outside the…
Machine learning interatomic potentials (MLIPs) have become a workhorse of modern atomistic simulations, and recently published universal MLIPs, pre-trained on large datasets, have demonstrated remarkable accuracy and generalizability.…
We introduce two partially overlapping classes of pathwise dualities between interacting particle systems that are based on commutative monoids (semigroups with a neutral element) and semirings, respectively. For interacting particle…
The discretization of elliptic PDEs leads to large coupled systems of equations. Domain decomposition methods (DDMs) are one approach to the solution of these systems, and can split the problem in a way that allows for parallel computing.…
The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant…
Coupled nonlinear system of reaction-diffusion equations describing multi-component (species) interactions with heterogeneous coefficients is considered. Finite volume method based approximation for the space is used to construct…
In this paper a novel hybrid approach for compensating the distortion of any interpolation has been proposed. In this hybrid method, a modular approach was incorporated in an iterative fashion. By using this approach we can get drastic…
Pricing American options is more complicated than pricing European options, because they can be exercised at any time, and one thus needs to solve a linear complementarity problem instead of simply doing time stepping for computing European…
We present a specific class of models for an infrared-finite analytic QCD coupling, such that at large space-like energy scales the coupling differs from the perturbative one by less than any inverse power of the energy scale. This…
In this paper we present an algorithm for the coupling of magneto-thermal and mechanical finite element models representing superconducting accelerator magnets. The mechanical models are used during the design of the mechanical structure as…