Related papers: AMELI: Angular Matrix Elements of Lanthanide Ions
Predicting quantum operator matrices such as Hamiltonian, overlap, and density matrices in the density functional theory (DFT) framework is crucial for material science. Current methods often focus on individual operators and struggle with…
The finite-element approach to lattice field theory is both highly accurate (relative errors $\sim1/N^2$, where $N$ is the number of lattice points) and exactly unitary (in the sense that canonical commutation relations are exactly…
In this work, we study the accuracy and efficiency of hierarchical matrix ($\mathcal{H}$-matrix) based fast methods for solving dense linear systems arising from the discretization of the 3D elastodynamic Green's tensors. It is well known…
We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. The LSMS algorithm is optimized for the Intel XP/S-150, a multiple-instruction-multiple-data parallel computer with 1024…
The symmetry-constrained response tensors on transport, optical, and electromagnetic effects are of central importance in condensed matter physics because they can guide experimental detections and verify theoretical calculations. These…
Matrix element reweighting is a powerful experimental technique widely employed to maximize the amount of information that can be extracted from a collider data set. We present a procedure that allows to automatically evaluate the weights…
We discuss correspondence between the predictions of quantum theories for rotation angle formulated in infinite and finite dimensional Hilbert spaces, taking as example, the calculation of matrix elements of phase-angular momentum…
This paper lies in the intersection of several fields: number theory, lattice theory, multilinear algebra, and scientific computing. We adapt existing solution algorithms for tensor eigenvalue problems to the tensor-train framework. As an…
Discrete ordinate ($S_N$) and filtered spherical harmonics ($FP_N$) based schemes have been proven to be robust and accurate in solving the Boltzmann transport equation but they have their own strengths and weaknesses in different physical…
We introduce a new algorithm for finding the eigenvalues and eigenvectors of Hermitian matrices within a specified region, based upon the LANSO algorithm of Parlett and Scott. It uses selective reorthogonalization to avoid the duplication…
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few…
We demonstrate the interest of combining Finite Element calculations with the Vector Partial Wave formulation (used in T-matrix and Mie theory) in order to characterize the electromagnetic scattering properties of isolated individual…
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electronic structure calculations of atoms. A method is proposed to…
Formulas for matrix determinants, algebraic adjunctions, characteristic polynomial coefficients, components of eigenvectors are obtained in the form of signless sums of matrix elements products taking by special graphs. Signless formulas…
We propose a method to evaluate hadronic matrix elements of QCD gluon operators in the instanton vacuum. We construct the ground state of the interacting instanton ensemble for non-zero $\vartheta$--angle using a variational principle. A…
Crystal structure optimization is fundamental to materials modeling but remains computationally expensive when performed with density-functional theory (DFT). Machine-learning (ML) approaches offer substantial acceleration, yet existing…
The demand for precision predictions in the field of high energy physics has dramatically increased over recent years. Experiments conducted at the LHC, as well as precision measurements at the intensity frontier such as Belle II require…
The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schroedinger equation, which is written in cylindrical coordinates phi, rho, and z. We show that a direct discretization of the Schroedinger…
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.…
A systematic expression quantifying the wave energy skewing phenomenon as a function of the mechanical characteristics of a non-isotropic structure is derived in this study. A structure of arbitrary anisotropy, layering and geometric…