Related papers: A polynomial Ansatz for Norm-conserving Pseudopote…
The polynomial solution of the Schrodinger equation for the Pseudoharmonic potential is found for any arbitrary angular momentum $l$. The exact bound-state energy eigenvalues and the corresponding eigen functions are analytically…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
Bound states of the power-law and logarithmic potentials are calculated using a generalized pseudospectral method. The solution of the single-particle Schr\"odinger equation in a nonuniform and optimal spatial discretization offers accurate…
Electron-electron correlation forms the basis of difficulties encountered in multi-electron systems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In…
We study the computational power of polynomial threshold functions, that is, threshold functions of real polynomials over the boolean cube. We provide two new results bounding the computational power of this model. Our first result shows…
In this paper, two finite difference numerical schemes are proposed and analyzed for the droplet liquid film model, with a singular Leonard-Jones energy potential involved. Both first and second order accurate temporal algorithms are…
Electric vehicles with multiple motors provide a flexibility in meeting the driver torque demand, which calls for minimizing the battery energy consumption through torque allocation. In this paper, we present an approach to this problem…
Exact solution of Schrodinger equation for the pseudoharmonic potential is obtained for an arbitrary angular momentum. The energy eigenvalues and corresponding eigenfunctions are calculated by Nikiforov-Uvarov method. Wavefunctions are…
In this paper, we present an energy-preserving exponentially integrable numerical method for stochastic wave equation with cubic nonlinearity and additive noise. We first apply the spectral Galerkin method to discretizing the original…
We have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudopotentials can yield smaller planewave cut-offs while…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
An efficient numerical quadrature is proposed for the approximate calculation of the potential energy in the context of pseudo potential electronic structure calculations with Daubechies wavelet and scaling function basis sets. Our…
In the last decades, material discovery has been a very active research field driven by the need to find new materials for many different applications. This has also included materials with heavy elements, beyond the stable isotopes of…
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
Full-wave numerical methods based on quasinormal modes (QNMs) offer valuable physical insights and computational efficiency for analyzing electromagnetic resonators. However, despite their advantages, many researchers in electromagnetism…
We present a reciprocal-space pseudopotential scheme for calculating X-ray absorption near-edge structure (XANES) spectra. The scheme incorporates a recursive method to compute absorption cross section as a continued fraction. The continued…