Related papers: AMELI: Angular Matrix Elements of Lanthanide Ions
We have applied Google's TensorFlow deep learning toolkit to recognize the visualized results of the fragment molecular orbital (FMO) calculations. Typical protein structures of alpha-helix and beta-sheet provide some characteristic…
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…
We apply the Matrix Element Method (MEM) to mass determination of squark pair production with direct decay to quarks and LSP at the LHC, showing that simultaneous mass determination of squarks and LSP is possible. We furthermore propose…
Theoretical spectroscopy is a powerful tool to describe and predict optical properties of materials. While nowadays routinely performed, first-principles calculations only provide bulk dielectric tensors in Cartesian coordinates. These…
Matrix elements between nonorthogonal Slater determinants represent an essential component of many emerging electronic structure methods. However, evaluating nonorthogonal matrix elements is conceptually and computationally harder then…
A surface integral equation (SIE) formulation under the magneto-quasi-static assumption is proposed to efficiently and accurately model arbitrarily shaped interconnects in packages. Through decently transferring all electromagnetic…
In this paper, we formalize the notion of lambda-AT-model (where $\lambda$ is a non-null integer) for a given chain complex, which allows the computation of homological information in the integer domain avoiding using the Smith Normal Form…
A program RCFP will be presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. The list of quantities wich are supported by the present program includes the…
The density matrix in the Lindblad form is used to describe the behavior of the Free-Electron Laser (FEL) operating in a quantum regime. The detrimental effects of the spontaneous emission on coherent FEL operation are taken into account.…
This paper presents a matrix-free approach for implementing the shifted boundary method (SBM) in finite element analysis. The SBM is a versatile technique for solving partial differential equations on complex geometries by shifting boundary…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…
We describe a practical procedure to calculate the Coulomb matrix elements of 2D spatially separated and confined charge carriers, which are needed for detailed theoretical descriptions of important condensed matter finite systems. We…
A novel algorithm for producing smooth nonlinearities on digital hardware is presented. The non-linearities are inherently quadratic and have both symmetrical and asymmetrical variants. The integer (and fixed point) implementation is highly…
In finite element calculations, the integral forms are usually evaluated using nested loops over elements, and over quadrature points. Many such forms (e.g. linear or multi-linear) can be expressed in a compact way, without the explicit…
For hamiltonian lattice gauge theory, we introduce the matrix product anzats inspired from density matrix renormalization group. In this method, wavefunction of the target state is assumed to be a product of finite matrices. As a result,…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
We develop and implement a new mathematical and computational framework for designing photonic elements with one or more high-$Q$ scattering resonances. The approach relies on solving for the poles of the scattering matrix, which…
In a recent paper by Chen et al. [8], the authors initiated the control-theoretic study of a class of discrete-time multilinear time-invariant (MLTI) control systems, where system states, inputs, and outputs are all tensors endowed with the…
The purely algebraic technique associated with the creation and annihilation operators to resolve the radial equation of Hydrogen-like atoms (HLA) for generating the bound energy spectrum and the corresponding wave functions is suitable for…