Related papers: A general second order complete active space self-…
We present the numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A, 88, 023402 (2013)] for atoms driven by a strong linearly polarized laser pulse. The present…
We introduce novel high order well-balanced finite volume methods for the full compressible Euler system with gravity source term. They require no a priori knowledge of the hydrostatic solution which is to be well-balanced and are not…
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any…
Continuous wavefront sensing on future space telescopes allows relaxation of stability requirements while still allowing on-orbit diffraction-limited optical performance. We consider the suitability of phase retrieval to continuously…
Two-level domain decomposition preconditioners lead to fast convergence and scalability of iterative solvers. However, for highly heterogeneous problems, where the coefficient function is varying rapidly on several possibly non-separated…
We introduce higher order polynomial deformations of $A_1$ Lie algebra. We construct their unitary representations and the corresponding single-variable differential operator realizations. We then use the results to obtain exact (Bethe…
In this work, we propose two-level space-time domain decomposition preconditioners for parabolic problems discretized using finite elements. They are motivated as an extension to space-time of balancing domain decomposition by constraints…
A solver for the Poisson equation for 1D, 2D and 3D regular grids is presented. The solver applies the convolution theorem in order to efficiently solve the Poisson equation in spectral space over a rectangular computational domain.…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We are interested in coupled semi-linear wave equations satisfying the null condition in two space dimensions, a basic model in nonlinear wave equations. Our aim is to establish global existence of smooth solutions to this system with large…
A nonlinear multigrid solver for two-phase flow and transport in a mixed fractional-flow velocity-pressure-saturation formulation is proposed. The solver, which is under the framework of the full approximation scheme (FAS), extends our…
Convergence of domain decomposition methods rely heavily on the efficiency of the coarse space used in the second level. The GenEO coarse space has been shown to lead to a fully robust two-level Schwarz preconditioner which scales well over…
Building upon recent results obtained in [7,8,9], we describe an efficient second order, A-stable scheme for solving the wave equation, based on the method of lines transpose (MOL$^T$), and the resulting semi-discrete (i.e. continuous in…
We present a self-consistent approach for computing the correlated quasiparticle spectrum of charged excitations in iterative $\mathcal{O}[N^5]$ computational time. This is based on the auxiliary second-order Green's function approach [O.…
A class of second-order algorithms is proposed for minimizing smooth nonconvex functions that alternates between regularized Newton and negative curvature steps in an iteration-dependent subspace. In most cases, the Hessian matrix is…
In recent years, a new class of mixed finite elements -- compatible-strain mixed finite elements (CSMFEs) -- has emerged that uses the differential complex of nonlinear elasticity. Their excellent performance in benchmark problems, such as…
In this paper, we study the nuclear gradients of heat bath configuration interaction self-consistent field (HCISCF) wave functions and use them to optimize molecular geometries for various molecules. We show that the HCISCF nuclear…
The analysis of fields in periodic dielectric structures arise in numerous applications of recent interest, ranging from photonic bandgap (PBG) structures and plasmonically active nanostructures to metamaterials. To achieve an accurate…
The presence of second-order smoothness for objective functions of optimization problems can provide valuable information about their stability properties and help us design efficient numerical algorithms for solving these problems. Such…
A high-order accurate adjoint-based optimization framework is presented for unsteady multiphysics problems. The fully discrete adjoint solver relies on the high-order, linearly stable, partitioned solver introduced in [1], where different…