相关论文: Improved Gaussian self-consistent method - Applica…

We propose energy-conserving discontinuous Galerkin (DG) methods for symmetric linear hyperbolic systems on general unstructured meshes. Optimal a priori error estimates of order $k+1$ are obtained for the semi-discrete scheme in one…

This paper presents a new variable selection approach integrated with Gaussian process (GP) regression. We consider a sparse projection of input variables and a general stationary covariance model that depends on the Euclidean distance…

It is proposed that the rate of relaxation in a liquid is better described by the geometric mean of the van Hove distribution function, rather than the standard arithmetic mean used to obtain the mean squared displacement. The difference…

In this work, we propose a novel methodology for robustly estimating particle size distributions from optical scattering measurements using constrained Gaussian process regression. The estimation of particle size distributions is commonly…

In this paper, we develop the constraint energy minimization generalized multiscale finite element method (CEM-GMsFEM) in mixed formulation applied to parabolic equations with heterogeneous diffusion coefficients. The construction of the…

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…

Single-Hessian Gaussian wavepacket dynamics (GWD) significantly reduces the computational burden of Heller's local harmonic GWD, while maintaining comparable accuracy in approximating vibronic spectra. Here, we provide a new, symplectic…

In this paper we study the shape characteristics of star-like polymers in various solvent quality using a mesoscopic level of modeling. The dissipative particle dynamics simulations are performed for the homogeneous and four different…

We introduce a hybridized discontinuous Galerkin method for the incompressible Reynolds Averaged Navier-Stokes equations coupled with the Spalart-Allmaras one equation turbulence model. With a special choice of velocity and pressure spaces…

I present exact expressions for the interior gravitational potential V of a system of N concentric constant-density (Maclaurin) spheroids. I demonstrate an iteration procedure to find a self-consistent solution for the shapes of the…

The Gaussian beam superposition method is an asymptotic method for computing high frequency wave fields in smoothly varying inhomogeneous media. In this paper we study the accuracy of the Gaussian beam superposition method and derive error…

Here we propose a new method to study gravitational stability of the solutions to the Einstein equations. This method uses the canonical superenergy density and it is different from approaches already used (Lyapunov's stability, dynamical…

A kinetic model for the Boltzmann equation is proposed and explored as a practical means to investigate the properties of a dilute granular gas. It is shown that all spatially homogeneous initial distributions approach a universal…

This work presents the discontinuous Galerkin discretization of the consistent splitting scheme proposed by Liu [J. Liu, J. Comp. Phys., 228(19), 2009]. The method enforces the divergence-free constraint implicitly, removing…

We propose a new multi-scale molecular dynamics simulation method which can achieve high accuracy and high sampling efficiency simultaneously without aforehand knowledge of the coarse grained (CG) potential and test it for a biomolecular…

We propose a path for making quantitative analyses of mean-square displacement curves of polymer chains in the melt or in solution. The approach invokes a general functional form that accurately describes $g(t) \equiv \langle (\Delta…

We introduce a new hybridized discontinuous Galerkin method for the incompressible magnetohydrodynamics equations. If particular velocity, pressure, magnetic field, and magnetic pressure spaces are employed for both element and trace…

One of the few methods for generating efficient function spaces for multi-D Schrodinger eigenproblems is given by Garashchuk and Light in J.Chem.Phys. 114 (2001) 3929. Their Gaussian basis functions are wider and sparser in high potential…

In this paper, we present a Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM) for parabolic equations with multiscale coefficients, arising from applications in porous media. We will present the…

A self-consistent formulation is proposed to generalize the HF scheme with the incorporation of screening effects. For this purpose in a first step, an energy functional is defined by the mean value for the full Hamiltonian, not in a Slater…