Related papers: Real-Space Spectral Approach to Orbital Magnetizat…
A multi-domain spectral method for computing very high precision 3-D stellar models is presented. The boundary of each domain is chosen in order to coincide with a physical discontinuity (e.g. the star's surface). In addition, a…
In high temperature density functional theory simulations (from tens of eV to keV) the total number of Kohn-Sham orbitals is a critical quantity to get accurate results. To establish the relationship between the number of orbitals and the…
The quantum geometric tensor (QGT) unifies the Berry curvature (its imaginary part) and the quantum metric (its real part), yet Raman studies of chiral phonons have so far accessed only the former. We perform circularly polarized Raman…
A basis set expansion is employed to calculate spectra and eigenstates of charge carriers within a toroidal volume characterized by major radius $R$ and minor radius $a$ immersed in an azimuthally symmetric magnetic field. The angular…
Aims: We simulate the spectra of massive binaries at different phases of the orbital cycle, accounting for the gravitational influence of the companion star on the shape and physical properties of the stellar surface. Methods: We used the…
Spin wave computing device where an algorithm can be encoded by recording a corresponding magnetization pattern onto a hard magnetic material was previously proposed1 and a particular implementation of a vector-matrix algorithm was…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
Orbital magnetic susceptibility involves rich physics such as interband effects despite of its conceptual simplicity. In order to appreciate the rich physics related to the orbital magnetic susceptibility, it is essential to derive a…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…
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…
This paper introduces a new method for discretizing and solving integral equation formulations of Maxwell's equations which achieves spectral accuracy for smooth surfaces. The approach is based on a hybrid Nystr\"om-collocation method using…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
Orbital susceptibility for Bloch electrons is calculated for the first time up to the first order with respect to overlap integrals between the neighboring atomic orbitals, assuming single-band models. A general and rigorous theory of…
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
We present an ``orbital'' free density functional theory for computing the quantum ground state of atomic clusters and liquids. Our approach combines the Bohm hydrodynamical description of quantum mechanics with an information theoretical…
Quantum computing has been increasingly applied in nuclear physics. In this work, we combine quantum computing with the complex scaling method to address the resonance problem. Due to the non-Hermiticity introduced by complex scaling,…
In a previous paper (arXiv:math-ph/0604055) we introduced a very simple PT-symmetric non-Hermitian Hamiltonian with real spectrum and derived a closed formula for the metric operator relating the problem to a Hermitian one. In this note we…
A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective…
Recent interest in orbital angular momentum has led to a rapid expansion of research on spin-orbit coupling effects in solids, while also highlighting significant technical challenges. The breaking of rotational symmetry renders the orbital…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…