Related papers: DLPNO-MP2 with Periodic Boundary Conditions
We present an approach to handle Dirichlet type nonlocal boundary conditions for nonlocal diffusion models with a finite range of nonlocal interactions. Our approach utilizes a linear extrapolation of prescribed boundary data. A novelty is,…
In this paper, we investigate the well-posedness theory for the MHD boundary layer system in two-dimensional space. The boundary layer equations are governed by the Prandtl type equations that are derived from the full incompressible MHD…
Second-order Moller-Plesset perturbation theory (MP2) for ab initio simulations of solids is often limited by divergence or over-correlation issues, particularly in metallic, narrow-gap, and dispersion-stabilized systems. We develop and…
A novel approach for selecting appropriate reconstructions is implemented to the hyperbolic conservation laws in the high-order local polynomial-based framework, e.g., the discontinuous Galerkin (DG) and flux reconstruction (FR) schemes.…
The study is devoted to elaboration of an alternative image of conjugation in acyclic polyenes as a weak and essentially local delocalization of initially-localized pairs of electrons ascribed to individual double bonds (instead of…
We derive and assess two new classes of regularizers that cope with offending denominators in the single-reference second-order M{\o}ller-Plesset perturbation theory (MP2). In particular, we discuss the use of two types of orbital energy…
We present a formulation of Laplace-transformed atomic orbital-based second-order M{\o}ller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can…
These notes were written during the 9th and 10th sessions of the subject Dynamical Systems II coursed at DTU (Denmark) during the Winter Semester 2015-2016, and later extended in February 2017. They aim to provide students with a…
In this chapter we review the electrostatic properties of charged membranes in aqueous solutions, with or without added salt, employing simple physical models. The equilibrium ionic profiles close to the membrane are governed by the…
First-order energy dissipative schemes in time are available in literature for the Poisson-Nernst-Planck (PNP) equations, but second-order ones are still in lack. This work proposes novel second-order discretization in time and finite…
The paper deals with the three-dimensional Dirichlet boundary value problem (BVP) for a second order strongly elliptic self-adjoint system of partial differential equations in the divergence form with variable coefficients and develops the…
The recently proposed natural orbital functional second-order M{\o}ller-Plesset (NOF-MP2) method is capableof achieving both dynamic and static correlation even for those systems with significant multiconfigurational character. We test its…
Despite its simplicity and relatively low computational cost, second-order M{\o}ller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polarizable monomers and some organometallic bonds. In such…
In this paper we present a weighted $L_p$-theory of second-order parabolic partial differential equations defined on $C^1$ domains. The leading coefficients are assumed to be measurable in time variable and have VMO (vanishing mean…
We propose a modified Poisson-Nernst-Planck (PNP) model to investigate charge transport in electrolytes of inhomogeneous dielectric environment. The model includes the ionic polarization due to the dielectric inhomogeneity and the ion-ion…
We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green's function theory. We derive a size-extensive Brillouin-Wigner perturbation theory from the single-particle…
It was recently found that the spin-orbit (SO) coupling can help to create stable matter-wave solitons in spinor Bose-Einstein condensates in the two-dimensional (2D) free space. Being induced by external laser illumination, the effective…
This mini-review collects theoretical results predicting the creation of matter-wave solitons by the pseudo-spinor system of Gross-Pitaevskii equations (GPEs) with the self-attractive cubic nonlinearity and linear first-order-derivative…
We present a second-order accurate numerical method for a class of nonlocal nonlinear conservation laws called the "nonlocal pair-interaction model" which was recently introduced by Du, Huang, and LeFloch. Our numerical method uses…
We present a new method for generating robust guesses for unstable periodic orbits (UPOs) by post-processing turbulent data using dynamic mode decomposition (DMD). The approach relies on the identification of near-neutral, repeated…