相关论文: Highly asymmetric electrolytes in the primitive mo…
This work is devoted to the development and analysis of a linearization algorithm for microscopic elliptic equations, with scaled degenerate production, posed in a perforated medium and constrained by the homogeneous Neumann-Dirichlet…
A new lattice model is presented for correlated electrons on the unrestricted $4^L$-dimensional electronic Hilbert space $\otimes_{n=1}^L{\bf C}^4$ (where $L$ is the lattice length). It is a supersymmetric generalization of the Hubbard…
We present a novel approach to long-range correlations beyond dynamical mean-field theory through a ladder approximation to dual fermions. The new technique is applied to the two-dimensional Hubbard model. We demonstrate that the…
We study superconductivity in the Hubbard model on various quasi-one-dimensional lattices with coexisting wide and narrow bands originating from multiple sites within a unit cell, where each site corresponds to a single orbital. The systems…
Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…
Network scientists have shown that there is great value in studying pairwise interactions between components in a system. From a linear algebra point of view, this involves defining and evaluating functions of the associated adjacency…
The direct correlation function of a fluid mixture of parallel hard cubes is obtained by using Rosenfeld's fundamental measure approximation. This approximation is thermodynamically consistent (compressibility and virial equations of state…
One of the main challenges in the numerical modeling of binary neutron-star (BNS) mergers is long-term simulations of the post-merger remnant over timescales of the order of seconds. When this modeling includes all the aspects of complex…
Hypergraphs that can depict interactions beyond pairwise edges have emerged as an appropriate representation for modeling polyadic relations in complex systems. With the recent surge of interest in researching hypergraphs, the centrality…
Fusion reactions of heavy ions are investigated by employing a simple stochastic semi-classical model which includes the coupling between relative motion and low frequency collective surface modes of colliding ions similarly to the quantal…
We present a computationally efficient multiscale method for preparing equilibrated, isotropic long chain model polymer melts. As an application we generate Kremer-Grest melts of $1000$ chains with $200$ entanglements and $25000$-$2000$…
A strategy is developed for generating equilibrated high molecular-weight polymer melts described with microscopic detail by sequentially backmapping coarse-grained (CG) configurations. The microscopic test model is generic but retains…
The numerical simulation of multiphase flows involving dispersed components with large scale disparities, such as the collisions between millimeter-sized bubbles and micron-sized mineral particles in flotation, poses a significant…
In this paper, we present a family of new mixed finite element methods for linear elasticity for both spatial dimensions $n=2,3$, which yields a conforming and strongly symmetric approximation for stress. Applying…
Ion partitioning between different compartments (\emph{e.g.} a porous material and a bulk solution reservoir), known as Donnan equilibrium, plays a fundamental role in various contexts such as energy, environment, or water treatment. The…
We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…
For training fully-connected neural networks (FCNNs), we propose a practical approximate second-order method including: 1) an approximation of the Hessian matrix and 2) a conjugate gradient (CG) based method. Our proposed approximate…
Confined ultracold atoms in optical lattices provide a versatile platform for simulating lattice models of strongly correlated quantum systems, where pairing phenomena and superfluid phases can be explored under controlled conditions. While…
This work proposes a superconvergent hybridizable discontinuous Galerkin (HDG) method for the approximation of the Cauchy formulation of the Stokes equation using same degree of polynomials for the primal and mixed variables. The novel…
We consider finite element methods of multiscale type to approximate solutions for two-dimensional symmetric elliptic partial differential equations with heterogeneous $L^\infty$ coefficients. The methods are of Galerkin type and follow the…