Related papers: Muffin Tin Orbitals of Arbitrary Order
We present a theoretical framework for electromagnetic scattering by particles with a permittivity that is periodically varying in time, based on a perturbative approach. Within this framework, we derive explicit expressions for the…
Leveraging scattering information to describe binary systems in generic orbits requires identifying local- and nonlocal-in-time tail effects. We report here the derivation of the universal (non-spinning) local-in-time conservative dynamics…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
Exact and approximate analytical formulas are derived for the internal structure and global parameters of the spherical non-rotating quasi-incompressible planet. The planet is modeled by a polytrope with a small polytropic index n << 1, and…
This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…
In this article the quasi-Keplerian parameterisation for the case that spins and orbital angular momentum in a compact binary system are aligned or anti-aligned with the orbital angular momentum vector is extended to 3PN point-mass,…
It has been shown that for a certain special type of quantum graphs the random-matrix form factor can be recovered to at least third order in the scaled time \tau using periodic-orbit theory. Two types of contributing pairs of orbits were…
A large body of knowledge about magnetism is attained from models of interacting spins, which usually reside on magnetic ions. Proposals beyond the ionic picture are uncommon and seldom verified by direct observations in conjunction with…
The one-particle spectral function and its orbital composition are investigated in a three-orbital model for the undoped parent compounds of the iron-based superconductors. In the realistic parameter regime, where results best fit…
A new implementation of estimating the two-to-two $K$-matrix from finite-volume energies based on the Luescher formalism is described. The method includes higher partial waves and multiple decay channels, and the fitting procedure properly…
A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasi-linear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
It is proposed that the equations of motion in periodic relativity which yielded major predictions of general relativity are exact in nature and can be applied to pulsars and inspiraling compact binaries for analyzing orbital period…
We develop a scattering-matrix formalism to numerically study the resonant scattering of light on generic assemblies of atoms. Protocols to eliminate the artifacts of the method and extract physical information from the numerical data are…
The increasing number and variety of extrasolar planets illustrates the importance of characterizing planetary perturbations. Planetary orbits are typically described by physically intuitive orbital elements. Here, we explicitly express the…
Basis sets of atomic orbitals are very efficient for density functional calculations but lack a systematic variational convergence. We present a variational method to optimize numerical atomic orbitals using a single parameter to control…
A theoretical framework for emission originating from rapidly rotating oblate compact objects is described in detail. By using a Hamilton-Jacobi formalism, we show how the special relativistic rotational effects such as aberration of…
The diffraction trace formula ({\em Phys. Rev. Lett.} {\bf 73}, 2304 (1994)) and spectral determinant are tested on the open three disk scattering system. The system contains a generic and exponentially growing number of diffraction…
An analytical approximation to periodic orbits in the circular restricted three-body problem is provided. The formulation given in this work is based in calculations known from classical mechanics, but with the addition of the necessary…
We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized Wannier basis. We use our technique to reveal the key role…