Related papers: AMELI: Angular Matrix Elements of Lanthanide Ions
The finite element method has become a preeminent simulation technique in electromagnetics. For problems involving anisotropic media and metamaterials, proper algorithms should be developed. It has been proved that discretizing in quadratic…
This work revisits operator learning from a spectral perspective by introducing Polar Linear Algebra, a structured framework based on polar geometry that combines a linear radial component with a periodic angular component. Starting from…
Ab initio studies of atomic nuclei are based on Hamiltonians including one-, two- and three-body operators with very complicated structures. Traditionally, matrix elements of such operators are expanded on a Harmonic Oscillator…
An improved algorithm to evaluate the nonrelativistic three-electron Hylleraas-Configuration Interaction (Hy-CI) kinetic energy integrals over Slater orbitals and the Hamiltonian in Hylleraas coordinates is shown. The resulting analytical…
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…
This library (collection of subroutines) is presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. These quantities include the coefficients of fractional parentage,…
General method is suggested to find non-relativistic and relativistic matrix elements of one- and two-electron operators for any number of open shells in atom, requiring neither coefficients of fractional parentage nor unit tensors. It is…
Sampling equilibrium ensembles of dense polymer mixtures is a paradigmatically hard problem in computational physics, even in lattice-based models. Here, we develop a formalism based on interacting binary tensors that allows for tackling…
Given growing interest in optical-frequency magnetic dipole transitions, we use intermediate coupling calculations to identify strong magnetic dipole emission lines that are well suited for experimental study. The energy levels for all…
The WS time delay matrix relates a lossless and reciprocal system's scattering matrix to its frequency derivative, and enables the synthesis of modes that experience well-defined group delays when interacting with the system. The elements…
We describe an efficient theoretical criterion, suitable for indistinguishable particles to quantify the quantum correlations of any pure two-fermion state, based on the Slater rank concept. It represents the natural generalization of the…
In this paper, we present a finite element method (FEM) framework enhanced by an operator-adapted wavelet decomposition algorithm designed for the efficient analysis of multiscale electromagnetic problems. Usual adaptive FEM approaches,…
The behavior of non-local thermal-equilibrium (NLTE) plasmas plays a central role in many fields of modern-day physics, such as laser-produced plasmas, astrophysics, inertial or magnetic confinement fusion devices, or X-ray sources. The…
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is explored, in which parameters are embedded into a low-cost, low-level (LL) ab initio model and adjusted to obtain agreement…
We present a computer code that analytically evaluates the matrix elements of the microscopic nuclear Hamiltonian and unity operator between Slater determinants of displaced gaussian single particle orbits. Such matrix elements appear in…
Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding electronic structure calculations. The accuracy and…
This work presents a tensorial approach to constructing data-driven reduced-order models corresponding to semi-discrete partial differential equations with canonical Hamiltonian structure. By expressing parameter-varying operators with…
We show that in the spin-network basis it is possible to compute the matrix elements of any given operator of the Hamiltonian formulation of Lattice Gauge Theory (LGT). We give the explicit calculation for the case of the plaquette…
In this work, we provide a complete description of the scattering matrix elements and electron energy spectrum in one dimensional PT-symmetric hybrid finite systems, using the characteristic determinant approach. We present an analytical…
We present an efficient numerical method for computing Hamiltonian matrix elements between non-orthogonal Slater determinants, focusing on the most time-consuming component of the calculation that involves a sparse array. In the usual case…