Related papers: Orbital magnetization and Chern number in a superc…
Recent work by Elder, Ward and Zhang [Phys. Rev. B83. 165210 (2011)] has shown need for correction and modification of current implementation of the k.p method and operator ordering scheme using the interaction parameters defined under…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
We present a generalization of the algebraic method for solving the Marchenko equation (fixed-$l$ inversion) for any values of the orbital angular momentum $l$. We expand the Marchenko equation kernel in a separable form using a triangular…
First-principles calculations are performed to investigate f magnetism in A$_2$Ti$_2$O$_7$ (A=Eu, Gd, Tb, Dy, Ho, Er, Yb) magnetic pyrochlore oxides. The Hubbard U parameter and the relativistic spin orbit correction is applied for more…
This article presents a theoretical limit on the Brans-Dicke (BD) parameter using a neutron star (NS) revolving around a galactic central engine.The assumption that the orbital radius is large enough allows to ignore strong curvature due to…
Solutions of partial differential equations can often be written as surface integrals having a kernel related to a singular fundamental solution. Special methods are needed to evaluate the integral accurately at points on or near the…
We develop an algorithm for i) computing generalized regular $k$-point grids, ii) reducing the grids to their symmetrically distinct points, and iii) mapping the reduced grid points into the Brillouin zone. The algorithm exploits the…
New visible and K-band polarization measurements on stars surrounding molecular clouds in Orion A and stars in the BN vicinity are presented. Our results confirm that magnetic fields located inside the Orion A molecular clouds and in their…
Simple analytical formulae, directly relating the experimental geometry and sample orientation to the measured R(M)XS scattered intensity are very useful to design experiments and analyse data. Such formulae can be obtained by the…
Hybrid density functionals show great promise for chemically-accurate first principles calculations, but their high computational cost limits their application in non-trivial studies, such as exploration of reaction pathways of adsorbents…
In solid state physics, electronic properties of crystalline materials are often inferred from the spectrum of periodic Schr\"odinger operators. As a consequence of Bloch's theorem, the numerical computation of electronic quantities of…
We employ the density functional Kohn-Sham method in the local spin-density approximation to study the electronic structure and magnetism of quasi one-dimensional periodic arrays of few-electron quantum dots. At small values of the lattice…
The scheme for measurement of the state of a single spin (or a few spin system) based on the single-electron turnstile and injection of spin polarized electrons from magnetic metal contacts is proposed. Applications to the recent proposal…
We formulate the conformal mapping between $R^3$ and $S^3$, the 3 sphere. This mapping is applied to the critical Ising model. From this mapping, we calculate the second and fourth moments of the magnetization density, and using those…
An analysis of orbital magnetization in band insulators is provided. It is shown that a previously proposed electronic orbital angular-momentum operator generalizes the ``modern theory of orbital magnetization'' to include non-local…
We propose a new time quantifiable Monte Carlo (MC) method to simulate the thermally induced magnetization reversal for an isolated single domain particle system. The MC method involves the determination of density of states, and the use of…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
It is shown that tunnelling splittings in ergodic double wells and resonant widths in ergodic metastable wells can be approximated as easily-calculated matrix elements involving the wavefunction in the neighbourhood of a certain real orbit.…
We show that wavefunctions in a two-dimensional (2D) electron system with spin-orbit coupling can be characterized by a topological quantity--the Chern integer due to the existence of the intrinsic Kramers degeneracy. The…
The scale and complexity of quantum system to which real-space quantum Monte Carlo (QMC) can be applied in part depends on the representation and memory usage of the trial wavefunction. B-splines, the computationally most efficient basis…