Related papers: A general second order complete active space self-…
In this paper, we propose compactly supported radial basis functions for solving some well- known classes of astrophysics problems categorized as non-linear singular initial ordinary dif- ferential equations on a semi-infinite domain. To…
We develop a second order well-balanced finite volume scheme for compressible Euler equations with a gravitational source term. The well-balanced property holds for arbitrary hydrostatic solutions of the corresponding Euler equations…
We propose algorithms for efficient time integration of large systems of oscillatory second order ordinary differential equations (ODEs) whose solution can be expressed in terms of trigonometric matrix functions. Our algorithms are based on…
We present an efficient quasi-Newton orbital solver optimized to reduce the number of gradient (Fock matrix) evaluations. The solver optimizes orthogonal orbitals by sequences of unitary rotations generated by the (preconditioned)…
A new implementation of the Roe scheme for solving two-layer shallow-water equations is presented in this paper. The proposed A-Roe scheme is based on the analytical solution to the characteristic quartic of the flux matrix, which is an…
We construct an algorithm for implementing the discrete wavelet transform by means of matrices in SO_2(R) for orthonormal compactly supported wavelets and matrices in SL_m(R), m > = 2, for compactly supported biorthogonal wavelets. We show…
We develop a general-purpose formulation, based on two-dimensional spectral integrals, for computing electromagnetic fields produced by arbitrarily-oriented dipoles in planar-stratified environments, where each layer may exhibit arbitrary…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
We derive the quantum effective action up to second order in gradients and up to two-loop order for an interacting scalar field theory. This expansion of the effective action is useful to study problems in cosmological settings where…
The simplicity and the efficiency of a quasi-analytical method for solving nonlinear ordinary differential equations (ODE), is illustrated on the study of anharmonic oscillators (AO) with a potential $V(x) =\beta x^{2}+x^{2m}$ ($m>0$). The…
Analytical nuclear gradients for fully internally contracted complete active space second-order perturbation theory (CASPT2) are reported. This implementation has been realized by an automated code generator that can handle spin-free…
Finite volume methods for problems involving second order operators with full diffusion matrix can be used thanks to the definition of a discrete gradient for piecewise constant functions on unstructured meshes satisfying an orthogonality…
This paper is concerned with mixed finite element method (FEM) for solving the two-dimensional, nonlinear fourth-order active fluid equations. By introducing an auxiliary variable $w=-\Delta u$, the original fourth problem is transformed…
We provide an analytical approximation to the dynamics in each of the three most important low order secondary resonances (1:1, 2:1, and 3:1) bifurcating from the synchronous primary resonance in the gravitational spin-orbit problem. To…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
We present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by…
We propose a spectral solver for the Poisson equation on a square domain, achieving optimal complexity through the ultraspherical spectral method and the alternating direction implicit (ADI) method. Compared with the state-of-the-art…
This paper presents a novel method for evaluating second-order consistent hydrodynamic loads, which employs nonlinear wave and body kinematics. The pseudo-spectral formulation of nonlinear potential flow wave solvers is exploited,…
Computational models based on the depth-averaged shallow water equations (SWE) offer an efficient choice to analyse velocity fields around hydraulic structures. Second-order finite volume (FV2) solvers have often been used for this purpose…
A new parallel-in-time iterative method is proposed for solving the homogeneous second-order wave equation. The new method involves a coarse scale propagator, allowing for larger time steps, and a fine scale propagator which fully resolves…