Related papers: A polynomial Ansatz for Norm-conserving Pseudopote…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
We propose a new explicit pseudo-energy and momentum conserving scheme for the time integration of Hamiltonian systems. The scheme, which is formally second-order accurate, is based on two key ideas: the integration during the time-steps of…
A new symbolic algorithmic implementation of the general scheme of the exponentially convergent functional-discrete (FD-) method is developed and justified for the Sturm-Liouville problem on a finite interval for the Schr\"odinger equation…
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we…
Analytic and approximate solutions for the energy eigenvalues generated by a confined softcore Coulomb potentials of the form a/(r+\beta) in d>1 dimensions are constructed. The confinement is effected by linear and harmonic-oscillator…
We describe a new algorithm for trajectory optimization of mechanical systems. Our method combines pseudo-spectral methods for function approximation with variational discretization schemes that exactly preserve conserved mechanical…
Depending on the behaviour of the complex-valued electromagnetic potential in the neighbourhood of infinity, pseudomodes of one-dimensional Dirac operators corresponding to large pseudoeigenvalues are constructed. This is a first systematic…
In many applications it is important to understand the sensitivity of eigenvalues of a matrix polynomial to perturbations of the polynomial. The sensitivity commonly is described by condition numbers or pseudospectra. However, the…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
Pseudo-Newtonian potentials are a tool often used in theoretical astrophysics to capture some key features of a black-hole space-time in a Newtonian framework. As a result, one can use Newtonian numerical codes, and Newtonian formalism in…
We have optimized the exponents of Gaussian s and p basis functions for the elements H, B-F, and Al-Cl using the pseudopotentials of Goedecker, Teter, and Hutter [Phys. Rev. B 54, 1703 (1996)] by minimizing the total energy of dimers. We…
The modified Becke-Johnson exchange potential combined with local-density approximation correlation (mBJLDA) has recently attracted interest because it provides highly improved band gaps at a very low computational cost. In this work we…
We present analytically the exact energy bound-states solutions of the Schrodinger equation in D-dimensions for an alternative (often used) pseudo-Coulomb potential-plus- ring-shaped potential of the form $V(r)=-%…
The paper addresses an escape of a classical particle from a potential well under harmonic forcing. Most dangerous/efficient escape dynamics reveals itself in conditions of 1:1 resonance and can be described in the framework of isolated…
Polymer self-consistent field theory techniques are used to find radial electron densities and total binding energies for isolated atoms. Quantum particles are modelled as Gaussian threads with ring-polymer architecture in a four…
A scheme is developed for creating pseudopotentials for use in correlated-electron calculations. Pseudopotentials for the light elements H, Li, Be, B, C, N, O, and F, are reported, based on data from high-level quantum chemical…
An expression is given for the electronic polarization of an insulating crystal within the ultrasoft pseudopotential scheme. The pseudopotential charge-augmentation terms modify the usual Berry-phase expression, and also give rise to a…
A linear-algebraic theory called 'multiple Arnoldi method' is presented and realizes large-scale (order-N) electronic structure calculation with generalized eigen-value equations. A set of linear equations, in the form of (zS-H) x = b, are…