Related papers: Variational projector augmented-wave method: theor…
A mixed basis all-electron full-potential method, which uses two kinds of augmented waves, the augmented plane waves and the muffin-tin orbitals simultaneously, in addition to the local orbitals, was proposed by Kotani and van Schilfgaarde…
The approximate numerical method for a calculation of a quantum wave impedance in a case of a potential energy with a complicated spatial structure is considered. It was proved that the approximation of a real potential by a piesewise…
We present an effective medium theory based on density functional theory that is implemented in VASP using the PAW method with a plane wave basis set. The transmission coefficient is derived through three complementary approaches: the…
In this paper, an improvement has been made on the variation after projection (VAP) method, which is crucial in the calculations of high-spin states. It turns out that, the form of the trial VAP wave function with spin $J$ can be simplified…
We introduce variational methods for finding approximate eigenfunctions and eigenvalues of quantum Hamiltonians by constructing a set of orthogonal wave functions which approximately solve the eigenvalue equation.
We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within…
In this paper, we consider the operator properties of various phononic eigenvalue problems. We aim to answer some fundamental questions about the eigenvalues and eigenvectors of phononic operators. These include questions about the…
Generalized eigenvalue problems involving a singular pencil may be very challenging to solve, both with respect to accuracy and efficiency. While Part I presented a rank-completing addition to a singular pencil, we now develop two…
We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic structure of the As vacancy in the +1 charge state on the…
As an attempt to develop a reconfigurable surface architecture that can use liquid metal such as Galinstan to shape surface channels on demand, this paper considers a punctured surface where cavities are evenly distributed and can be filled…
Nonlinear set of equations for inertial or slow shear Alfven wave (SSAW) in ideal electron-positron-ion (e-p-i) plasmas are presented. The analytical solution for arbitrary amplitude SSAW in such multi-component plasmas is obtained using…
In this paper, a novel adaptive finite element method is proposed to solve the Kohn-Sham equation based on the moving mesh (nonnested mesh) adaptive technique and the augmented subspace method. Different from the classical self-consistent…
Eigensolvers involving complex moments can determine all the eigenvalues in a given region in the complex plane and the corresponding eigenvectors of a regular linear matrix pencil. The complex moment acts as a filter for extracting…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
One and two photon wave functions are obtained by projection onto a basis of simultaneous eigenvectors of the position and number operators.
Characterizing the gap eigenmode of shear Alfv\'{e}n waves (SAW) and its interaction with energetic ions is important to the success of magnetically confined fusion. Previous studies have reported an experimental observation of the spectral…
In this paper, we develop a computational multiscale to solve the parabolic wave approximation with heterogeneous and variable media. Parabolic wave approximation is a technique to approximate the full wave equation. One benefit of the…
This paper presents a novel principle for photovoltaic (PV) energy conversion using surface acoustic waves (SAWs) in piezoelectric semiconductors. A SAW produces a periodically modulated electric potential, which spatially segregates…
We report a development of an electro-optomechanical system based on a surface acoustic wave (SAW), where a piezoelectric material with a large optoelastic susceptibility is used for the coupling of both a radio wave and optical light to…
The complex absorbing potential (CAP) technique is one of the commonly used Non-Hermitian quantum mechanics approaches for characterizing electronic resonances. CAP combined with various electronic structure methods has shown promising…