Related papers: A general second order complete active space self-…
We present a multigrid algorithm for self consistent solution of the Kohn-Sham equations in real space. The entire problem is discretized on a real space mesh with a high order finite difference representation. The resulting self consistent…
The localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wave function fragments. Correlation between fragments is then…
In this paper, we develop new affine-invariant algorithms for solving composite convex minimization problems with bounded domain. We present a general framework of Contracting-Point methods, which solve at each iteration an auxiliary…
An exactly-solvable model of the non-relativistic harmonic oscillator with a position-dependent effective mass is constructed. The model behaves itself as a semi-infinite quantum well of the non-rectangular profile. Such a form of the…
We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete active space self-consistent field (CAS-SCF) approach for…
We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werner and Knowles (JCP 82, 5053, (1985)), our DMRG-SCF algorithm…
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…
Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…
We develop new adaptive alternative weighted essentially non-oscillatory (A-WENO) schemes for hyperbolic systems of conservation laws. The new schemes employ the recently proposed local characteristic decomposition based central-upwind…
We introduce two-parameter classes of exactly-solvable novel systems whose Hamiltonian operators could be represented by tridiagonal symmetric matrices in some orthogonal bases. The associated wavefunction is written as point-wise…
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…
We present a formulation for multigroup radiation hydrodynamics that is correct to order $O(v/c)$ using the comoving-frame approach and the flux-limited diffusion approximation. We describe a numerical algorithm for solving the system,…
It is well known that the usual mixed method for solving the biharmonic eigenvalue problem by decomposing the operator into two Laplacians may generate spurious eigenvalues on non-convex domains. To overcome this difficulty, we adopt a…
The aim of the present paper is to propose an algorithm for a new ODE--solver which should improve the abilities of current solvers to handle second order differential equations. The paper provides also a theoretical result revealing the…
Using the $\hbar$-expansion of the Green's function of the Hartree-Fock-Bogoliubov equation, we extend the second-order Thomas-Fermi approximation to generalized superfluid Fermi systems by including the density-dependent effective mass and…
We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of…
In previous work, the numerical solution of the linearized gravitational field equations near space-like and null-infinity was discussed in the form of the spin-2 zero-rest-mass equation for the perturbations of the conformal Weyl…
We introduce a new efficient algorithm for Helmholtz problems in perforated domains with the design of the scheme allowing for possibly large wavenumbers. Our method is based upon the Wavelet-based Edge Multiscale Finite Element Method…
This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed rank. Such problems are encountered in particular in…