Related papers: A regularized Matched Interface and Boundary Metho…
We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body polarizable force field to condensed phase Molecular Dynamics (MD) simulations. The Quantum-Inspired SIBFA procedure is grounded on…
We present an extensive study of Mott insulator (MI) and superfluid (SF) shells in Bose-Hubbard (BH) models for bosons in optical lattices with harmonic traps. For this we develop an inhomogeneous mean-field theory. Our results for the BH…
The recently developed iterated stockholder atoms (ISA) approach of Lillestolen and Wheatley (Chem. Commun. {\bf 2008}, 5909 (2008)) offers a powerful method for defining atoms in a molecule. However, the real-space algorithm is known to…
We present Q-AMOEBA (CF), an enhanced version of the Q-AMOEBA polarizable model that integrates a geometry-dependent charge flux (CF) term while designed for an explicit treatment of nuclear quantum effects (NQE). The inclusion of CF…
Swollen stacks of finite-size disc-like Laponite clay platelets are investigated within a Wigner-Seitz cell model. Each cell is a cylinder containing a coaxial platelet at its centre, together with an overall charge-neutral distribution of…
This article presents an error analysis of the symmetric linear/bilinear partially penalized immersed finite element (PPIFE) methods for interface problems of Helmholtz equations. Under the assumption that the exact solution possesses a…
Porous electrodes are widely used in electrochemical systems, where accurately determining electric potentials, particularly overpotentials, is essential for understanding electrode behavior. At the macroscopic scale, porous electrodes are…
In preparation to the exascale era, an alternative approach to calculate the electrostatic forces in Particle Mesh (PM) methods is proposed. While the traditional techniques are based on the calculation of the electrostatic potential by…
In this work we formulate and test a new procedure, the Multiscale Perturbation Method for Two-Phase Flows (MPM-2P), for the fast, accurate and naturally parallelizable numerical solution of two-phase, incompressible, immiscible…
This paper presents an a priori error analysis of the hp-version of the boundary element method for the electric field integral equation on a piecewise plane (open or closed) Lipschitz surface. We use H(div)-conforming discretisations with…
We present a collocated-grid framework for Direct Numerical Simulations of polydisperse particles submerged in a viscous fluid. The fluid-particle forces are coupled with the Immersed Boundary Method (IBM) while the particle-particle forces…
Using the multisymplectic Hamiltonian formalism, we propose a Poisson bracket for the electromagnetic field that, in addition to satisfying the restricted principle of relativity, reproduces well-established results from the standard…
This paper presents the distributed Poisson multi-Bernoulli (PMB) filter based on the generalised covariance intersection (GCI) fusion rule for distributed multi-object filtering. Since the exact GCI fusion of two PMB densities is…
We introduce an integrated meshing and finite element method pipeline enabling black-box solution of partial differential equations in the volume enclosed by a boundary representation. We construct a hybrid hexahedral-dominant mesh, which…
The Poisson multi-Bernoulli mixture (PMBM) is a multi-object conjugate prior for the closed-form Bayes random finite sets filter. The extended object PMBM filter provides a closed-form solution for multiple extended object filtering with…
Membrane proteins constitute a large portion of the human proteome and perform a variety of important functions as membrane receptors, transport proteins, enzymes, signaling proteins, and more. The computational studies of membrane proteins…
The system of a charged impurity in an interacting Bose gas has gained significant attention due to the long-range ion-atom interactions and the study of transport properties. Here, the ground state energy of a charged Bose polaron is…
Background: The lead region, Po, Pb, Hg, and Pt, shows up the presence of coexisting structures having different deformation and corresponding to different particle-hole configurations in the Shell Model language. Purpose: We intend to…
Partial differential equations (PDE) on manifolds arise in many areas, including mathematics and many applied fields. Among all kinds of PDEs, the Poisson-type equations including the standard Poisson equation and the related eigenproblem…
With the recently emerging global interest in building a next generation of circular electron-positron colliders to study the properties of the Higgs boson, and other important topics in particle physics at ultra-high beam energies, it is…