Related papers: Linear Augmented Slater-Type Orbital Method for Fr…

We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…

We extend the selected columns of the density matrix (SCDM) methodology [J. Chem. Theory Comput. 2015, 11, 1463--1469]---a non-iterative procedure for generating localized occupied orbitals for condensed-phase systems---to the construction…

We consider standing lattice solitons for discrete nonlinear Schrodinger equation with saturation (NLSS), where so-called transparent points were recently discovered. These transparent points are the values of the governing parameter (e.g.,…

Efficient and accurate computational methods for dealing with interacting electron problems on a lattice are of broad interest to the condensed matter community. For interacting Hubbard models, we introduce a cluster slave-particle approach…

We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…

We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…

We discuss stationary solutions of the nonlinear Schrodinger equation (NSE) applicable to several quantum spin, electron and classical lattice systems. We show that there may arise chaotic spatial structures in the form of incommensurate or…

We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…

We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational,…

In the paper, gridless particle techniques are presented in order to solve problems involving electrostatic, collisionless plasmas. The method makes use of computational particles having the shape of spherical shells or of rings, and can be…

We demonstrate that the Vlasov equation describing collisionless self-gravitating matter may be solved with the so-called Schr\"odinger method (ScM). With the ScM, one solves the Schr\"odinger-Poisson system of equations for a complex wave…

We propose a general approach to analyse diagonal ordering patterns in bosonic lattice models with algebraically decaying density-density interactions on arbitrary lattices. The key idea is a systematic search for the energetically best…

The problem of the one-exciton absorption spectrum is considered for the lattice of two-level interacting atoms whose initial energy splitting depends on the coordinate. It is shown that for some types of interatomic interaction, this…

We devise and evaluate numerically a Hybrid High-Order (HHO) method for finite plasticity within a logarithmic strain framework. The HHO method uses as discrete unknowns piecewise polynomials of order $k\ge1$ on the mesh skeleton, together…

We propose the multi-state complete-active-space second-order perturbation theory spin-orbit method (MS-CASPT2-SO) for electronic structure calculations. It is a two-step spin-orbit coupling method that does not make use of energy shifts…

From the mathematical side, nonlinear Schr\"odinger equations are usually investigated via variational methods, that cease to work in higher dimensions. This thesis tries to overcome this problem by focusing on spherically symmetric…

Motivated by the need for efficient and accurate simulation of the dynamics of the polar ice sheets, we design high-order finite element discretizations and scalable solvers for the solution of nonlinear incompressible Stokes equations. We…

We propose a class of numerical methods for the nonlinear Schr\"odinger (NLS) equation that conserves mass and energy, is of arbitrarily high-order accuracy in space and time, and requires only the solution of a scalar algebraic equation…

We derive a class of discrete nonlinear Schr{\"o}dinger (DNLS) equations for general polynomial nonlinearity whose stationary solutions can be found from a reduced two-point algebraic problem. It is demonstrated that the derived class of…

We present several methods, which utilize symplectic integration techniques based on two and three part operator splitting, for numerically solving the equations of motion of the disordered, discrete nonlinear Schr\"odinger (DDNLS)…