Related papers: DLPNO-MP2 with Periodic Boundary Conditions
To be observed and analyzed by the network of current gravitational wave detectors (LIGO, Virgo, KAGRA), and in anticipation of future third generation ground based (Einstein Telescope, Cosmic Explorer) and space borne (LISA) detectors,…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
This paper describes the singular value decomposition (SVD) of the Poisson kernel for the Dirichlet problem for the Laplacian on bounded regions in R^N, N >=2. This operator is a compact linear transformation from L^2 of the boundary to L^2…
We study the performance of permanent states (the bosonic counterpart of the Slater determinant state) as approximating functions for bosons, with the intention to develop variational methods based upon them. For a system of $N$ identical…
In this article we consider the existence of a family of doubly-symmetric periodic orbits in the spatial circular Hill's lunar problem, in which the secondary primary at the origin is oblate. The existence is shown by applying a fixed point…
This paper establishes a comprehensive well-posedness and regularity theory for time-fractional stochastic partial differential equations on $\mathbb{R}^d$ driven by mixed Wiener--L\'evy noises. The equations feature a Caputo time…
In this paper we consider parabolic problems with stress tensor depending only on the symmetric gradient. By developing a new approximation method (which allows to use energy-type methods typical for linear problems) we provide an approach…
We revisit the dynamics of the post-Newtonian (PN) two-body problem for two inspiraling compact bodies. Starting from a matter-only reduced Hamiltonian, we present an adapted framework based on the Lie series approach, enabling the…
In order to describe the dynamics of crowded ions (charged particles), we use an energetic variation approach to derive a modified Poisson-Nernst-Planck (PNP) system which includes an extra dissipation due to the effective velocity…
In this paper we provide a local well posedness result for a quasilinear beam-wave system of equations on a one-dimensional spatial domain under periodic and Dirichlet boundary conditions. This kind of systems provides a refined model for…
Two finite element approximations of the Oldroyd-B model for dilute polymeric fluids are considered, in bounded 2- and 3-dimensional domains, under no flow boundary conditions. The pressure and the symmetric conformation tensor are…
The paper is concerned with the mathematical theory and numerical approximation of systems of partial differential equations (pde) of hyperbolic, pseudo-parabolic type. Some mathematical properties of the initial-boundary-value problem…
Existence and spatio-temporal symmetric patterns of periodic solutions to second order reversible equivariant non-autonomous periodic systems with multiple delays are studied under the Hartman-Nagumo growth conditions. The method is based…
Space missions have discovered a large number of exoplanets evolving in (or close to) mean-motion resonances (MMRs) and resonant chains. Often, the published data exhibit very high uncertainties due to the observational limitations that…
\textbf{Background} The reach of \textit{ab initio} theory has greatly increased in recent decades. However, predicting the location of the drip lines remains challenging due to uncertainties in nuclear forces and difficulties in describing…
We analyze $L^2$-normalized solutions of nonlinear Schr\"odinger systems of Gross-Pitaevskii type, on bounded domains, with homogeneous Dirichlet boundary conditions. We provide sufficient conditions for the existence of orbitally stable…
The large time $t$ asymptotics for scalar, constant coefficient,linear, third order, dispersive equations are obtained for asymptotically time-periodic Dirichlet boundary data and zero initial data on the half-line modeling a wavemaker…
Using the multiband $d-p$ model and unrestricted Hartree-Fock approximation we investigate the electronic structure and spin-orbital order in three-dimensional MnO$_3$ lattice such as realized in LaMnO$_3$. The orbital order is induced and…
In this paper, we propose an adaptive high-order method for hyperbolic systems of conservation laws. The proposed method is based on a dual formulation approach: Two numerical solutions, corresponding to conservative and nonconservative…
The dependence of the energies and orbital structure of local states in the CuO monolayer on intra- and interatomic Coulomb interactions on copper and oxygen orbitals is studied. The electronic system is described within the eight-band p-d…