Related papers: The Overlapping Muffin-Tin Approximation
This paper is concerned with the inverse problem to recover a compactly supported Schr{\"o}dinger potential given the differential scattering cross section, i.e. the modulus, but not the phase of the scattering amplitude. To compensate for…
The quantum phase estimation algorithm stands as the primary method for determining the ground state energy of a molecular electronic Hamiltonian on a quantum computer. In this context, the ability to initialize a classically tractable…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
For the Ouyang embedding we calculate the chemical potential mu_C due to a U(1) gauge field on the w.v. of N_f D7-branes wrapped around a 4-cycle in a resolved warped deformed conifold with (M)N (fractional)D3-branes of [1], and show the…
Scattering of electronic waves in square and triangular lattice half-planes by a step on the surface is analyzed using the nearest-neighbour tight binding approximation. The changes in lattice spacing and the transfer integral between…
The emerging concept of Over-the-Air (OtA) computation has shown great potential for achieving resource-efficient data aggregation across large wireless networks. However, current research in this area has been limited to the standard…
The projection of the eigenfunctions obtained in standard plane-wave first-principle calculations is used for analyzing atomic-orbital basis sets. The "spilling" defining the error in such a projection allows the evaluation of the quality…
The model problem of scattering of a sound wave by an infinite plane structure formed by a semi-infinite acoustically hard screen and a semi-infinite sandwich panel perforated from one side and covered by a membrane from the other is…
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
We develop a real-space first-principles method based on density functional theory to investigate orbitronic phenomena in complex materials. Using the Real-Space Linear Muffin-Tin Orbital method within the Atomic Sphere Approximation…
We investigate the large deviation behavior of the overlap probability density in the Sherrington--Kirkpatrick model from several analytical perspectives. First we analyze the spin glass phase using the coupled replica scheme. Here…
In this paper, we propose an overlapping additive Schwarz method for total variation minimization based on a dual formulation. The $O(1/n)$-energy convergence of the proposed method is proven, where $n$ is the number of iterations. In…
The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of exponential type orbitals introduced by the author. Three-center overlap integrals of appearing in these relations…
In this paper, we have made a comparative study of alpha-alpha scattering using different phenomenological models like Morse, double Gaussian, double Hulthen, Malfliet-Tjon and double exponential for the nuclear interaction and atomic…
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
Linear optical spectra of molecular aggregates are often approximated by classical optics methods such as the discrete-dipole approximation (DDA), coherent exciton scattering (CES), and coherent potential approximation (CPA), where the only…
We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account…
We consider the ``modified Minimal Analytic'' (mMA) coupling that involves an infrared cut to the standard MA coupling. The mMA coupling is a Stieltjes function and, as a consequence, the paradiagonal Pade approximants converge to the…