相关论文: Function-Space Based Solution Scheme for the Size-…

Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…

The electrostatic potential in the neighborhood of a biomolecule can be computed thanks to the non-linear divergence-form elliptic Poisson-Boltzmann PDE. Dedicated Monte-Carlo methods have been developed to solve its linearized version (see…

This work investigates the convergence of a domain decomposition method for the Poisson-Boltzmann model that can be formulated as an interior-exterior transmission problem. To study its convergence, we introduce an interior-exterior…

We present a spectrally accurate embedded boundary method for solving linear, inhomogeneous, elliptic partial differential equations (PDE) in general smooth geometries, focusing in this manuscript on the Poisson, modified Helmholtz, and…

Dipole bosons are introduced in the interacting boson model (IBM) by means of the self-consistent mean-field method. The constrained mean-field calculations employing a given nuclear energy density functional yield the potential energy…

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 we present a novel pressure-based semi-implicit finite volume solver for the equations of compressible ideal, viscous and resistive magnetohydrodynamics (MHD). The new method is conservative for mass, momentum and total energy…

We present a functional interpolation approach within the auxiliary master equation framework to efficiently and accurately solve correlated impurity problems in nonequilibrium dynamical mean-field theory (DMFT). By leveraging a near-exact…

This work further improves the pseudo-transient approach for the Poisson Boltzmann equation (PBE) in the electrostatic analysis of solvated biomolecules. The numerical solution of the nonlinear PBE is known to involve many difficulties,…

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 develop a modified Poisson-Nernst-Planck model which includes both the long-range Coulomb and short-range hard-sphere correlations in its free energy functional such that the model can accurately describe the ion transport in complex…

A method of deriving the Hamiltonian of the interacting boson model, that is based on the microscopic framework of the nuclear energy density functional, is presented. The constrained self-consistent mean-field calculation with a given…

Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…

Poisson's equation is the canonical elliptic partial differential equation. While there exist fast Poisson solvers for finite difference and finite element methods, fast Poisson solvers for spectral methods have remained elusive. Here, we…

This paper addresses the problem of planning under uncertainty in large Markov Decision Processes (MDPs). Factored MDPs represent a complex state space using state variables and the transition model using a dynamic Bayesian network. This…

We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy…

We propose a fast multi-orbital impurity solver for the dynamical mean field theory (DMFT). Our DMFT solver is based on the equations of motion (EOM) for local Green's functions and constructed by generalizing from the single-orbital case…

Most of the FFT methods available for homogenization of the mechanical response use the strain/deformation gradient as unknown, imposing their compatibility using Green's functions or projection operators. This implies the allocation of…

The Poisson-Boltzmann equation is widely used to model molecular electrostatics; however, it is usually solved in linearised form because the sinh nonlinearity is challenging, limiting its applicability in highly charged systems such as…

A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…