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Porous electrodes are widely used in electrochemical systems, where accurately determining electric potentials, particularly overpotentials, is essential for understanding electrode behavior. At the macroscopic scale, porous electrodes are…
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…
In this paper, based on the weak form of the Hamiltonian formulation of the regularized long-wave equation and a novel approach of transforming the original Hamiltonian energy into a quadratic functional, a fully implicit and three…
We extend the recently developed converse NMR approach [T. Thonhauser, D. Ceresoli, A. Mostofi, N. Marzari, R. Resta, and D. Vanderbilt, J. Chem. Phys. \textbf{131}, 101101 (2009)] such that it can be used in conjunction with…
A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…
In this study, we show that the energy eigenvalues and the eigenfunctions of the Schrodinger equation for the power-law and the logarithmic potential can be easily obtained by using variation technique for special type wave functions. The…
Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-range-separated rotation-covariant descriptors to capture…
Spherical confinement in 3D harmonic, quartic and other higher oscillators of even order is studied. The generalized pseudospectral method is employed for accurate solution of relevant Schr\"odinger equation in an \emph{optimum,…
For one-dimensional Schroedinger operators with complex-valued potentials, we construct pseudomodes corresponding to large pseudoeigenvalues. Our (non-semi-classical) approach results in substantial progress in achieving optimal conditions…
The generalized pseudospectral method is employed for the accurate calculation of eigenvalues, densities and expectation values for the spiked harmonic oscillators. This allows \emph{nonuniform} and \emph{optimal} spatial discretization of…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
We present a novel way to compute the one-loop ring-improved effective potential numerically, which avoids the spurious appearence of complex expressions and at the same time is free from the renormalization ambiguities of the…
A new order-N method for calculating the electronic structure of general (non-tight-binding) potentials is presented. The method uses a combination of the ``purification''-based approaches used by Li, Nunes and Vanderbilt, and Daw, and a…
The objective of electrical impedance tomography is to reconstruct the internal conductivity of a physical body based on measurements of current and potential at a finite number of electrodes attached to its boundary. Although the…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
We present a zero-range pseudopotential applicable for all partial wave interactions between neutral atoms. For p- and d-waves we derive effective pseudopotentials, which are useful for problems involving anisotropic external potentials.…
In the theory of electron-phonon superconductivity both the magnitude of the electron-phonon coupling $\lambda$ as well as the Coulomb pseudopotential $\mu^*$ are important to determine the transition temperature $T_c$ and other properties.…
The $k \cdot p$ is a versatile technique that describes the semiconductor band structure in the vicinity of the bandgap. The technique can be extended to full Brillouin zone by including more coupled bands into consideration. For…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
This study proposes an approach toward the first principles electronic structure calculation with the aid of symbolic-numeric solving. The symbolic computation enables us to express the Hartree-Fock-Roothaan equation and the molecular…