Related papers: Linear Augmented Slater-Type Orbital Method for Fr…
In this paper, which constitutes the first part of the series, we consider calculation of two-centre Coulomb and hybrid integrals over Slater-type orbitals (STOs). General formulae for these integrals are derived with no restrictions on the…
In this paper we consider calculation of two-centre exchange integrals over Slater-type orbitals (STOs). We apply the Neumann expansion of the Coulomb interaction potential and consider calculation of all basic quantities which appear in…
We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
In this paper methods for calculations of multi-center integrals of squared Coulomb potentials and Slater-type orbitals (STO) are derived. These integrals are necessary for accurate lower bounds to energy levels of molecular systems. All…
The Slater-type orbital basis with non-integer principal quantum numbers is a physically and mathematically motivated choice for molecular electronic structure calculations in both non-relativistic and relativistic theory. The…
We present an efficient and flexible method for solving the non-linear lasing equations of the steady-state ab initio laser theory. Our strategy is to solve the underlying system of partial differential equations directly, without the need…
We have formulated the problem of generating periodic dense paritcle packings as an optimization problem called the Adaptive Shrinking Cell (ASC) formulation [S. Torquato and Y. Jiao, Phys. Rev. E {\bf 80}, 041104 (2009)]. Because the…
We present an implementation of range separated functionals utilizing the Slater-function on grids in real space in the projector augmented waves method. The screened Poisson equation is solved to evaluate the necessary screened exchange…
The exchange-only optimized effective potential method is implemented with the use of Slater-type basis functions, seeking for an alternative to the standard methods of solution with some computational advantages. This procedure has been…
We consider a stochastic nonlinear Schr\"odinger equation with multiplicative noise in an abstract framework that covers subcritical focusing and defocusing stochastic NLS in $H^1$ on compact manifolds and bounded domains. We construct a…
We present and analyze a multiscale method for wave propagation problems, posed on spatial networks. By introducing a coarse scale, using a finite element space interpolated onto the network, we construct a discrete multiscale space using…
In this paper, the vibration energy localization in coupled nonlinear oscillators is investigated, based on the creation of standing solitons. The main objective is to establish a design methodology for mechanical lattices using the…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
We describe the screened Korringa-Kohn-Rostoker (KKR) method and the third-generation linear muffin-tin orbital (LMTO) method for solving the single-particle Schroedinger equation for a MT potential. The simple and popular formalism which…
Using one-center expansion relations for the Slater type orbitals (STOs) of noninteger principal quantum numbers in terms of integer n STOs derived in this study with the help of - exponential type orbitals (-ETOs, the general formulas are…
The definition for the Slater-type orbitals is generalized. Transformation between an orthonormal basis function and the Slater-type orbital with non-integer principal quantum numbers is investigated. Analytical expressions for the linear…
The Schr\"odinger Method is a novel approach for modeling numerically self-gravitating, collisionless systems that may have certain advantages over N-body and phase space methods. In particular, smoothing is part of the dynamics and not…
We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suited to large-scale quantum mechanical calculations in which…
We formulate a damped oscillating particle method to solve the stationary nonlinear Schr\"{o}dinger equation (NLSE). The ground state solutions are found by a converging damped oscillating evolution equation that can be discretized with…