Related papers: AMELI: Angular Matrix Elements of Lanthanide Ions
A scheme for computing charge-transfer matrix elements with the linear combination of fragment molecular orbitals and the 'nonempirically tuned range-separated' density functional is presented. It takes account of the self-consistent…
In this contribution we analyze the spectral properties of some commonly used boundary integral operators in computational electromagnetics and of their discrete counterparts, highlighting peculiar features of their spectra. In particular,…
Twist fields are a powerful formal tool to compute R\'enyi entropies in quantum many-body systems, but their conventional formulation in tensor network states involves operations acting on virtual degrees of freedom, which are not directly…
We introduce a method for extracting meaningful entanglement measures of tensor network states in general dimensions. Current methods require the explicit reconstruction of the density matrix, which is highly demanding, or the contraction…
We present a unified treatment of the Fourier spectra of spherically symmetric nonlocal diffusion operators. We develop numerical and analytical results for the class of kernels with weak algebraic singularity as the distance between source…
We derive spin operator matrix elements between general eigenstates of the superintegrable Z_N-symmetric chiral Potts quantum chain of finite length. Our starting point is the extended Onsager algebra recently proposed by R.Baxter. For each…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
Condensed matter compounds typically form crystals, which break the rotational and translational invariance of space but remain invariant under a discrete set of symmetry operations. Understanding the effects allowed by this symmetry…
The Matrix Element Method (MEM) is a powerful method to extract information from measured events at collider experiments. Compared to multivariate techniques built on large sets of experimental data, the MEM does not rely on an…
We propose a wave operator method to calculate eigenvalues and eigenvectors of large parameter-dependent matrices, using an adaptative active subspace. We consider a hamiltonian which depends on external adjustable or adiabatic parameters,…
The emergent behavior of quantum materials is governed by their electronic structure, which can be experimentally probed by photoemission spectroscopy techniques that generate a four-dimensional dataset of energy and momentum. However, the…
We present a new class of efficient and robust discontinuous spectral-element methods of arbitrary order for nonlinear hyperbolic systems of conservation laws on curved triangular and tetrahedral unstructured grids. Such discretizations…
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions…
We develop a symmetry-aware toolkit for finite mixtures whose components are only identifiable up to a finite \emph{folding} group action. The correct estimand is the multiset of parameter orbits in the quotient space, not an ordered list…
Tensor network decompositions offer an efficient description of certain many-body states of a lattice system and are the basis of a wealth of numerical simulation algorithms. In a recent paper [arXiv:0907.2994v1] we discussed how to…
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…
The two-electron problem for the helium-like atom/ions in $S$-state is considered. The basis containing the integer powers of $\ln r$, where $r$ is a radial variable of the Fock expansion, is studied. In this basis, the analytic expressions…
Massive on-shell operator matrix elements and self-energy diagrams with outer gluon lines are calculated analytically at $O(\alpha_s^2)$, using Mellin-Barnes integrals and representations through generalized hypergeometric functions. This…
The effective crystal field Hamiltonian provides the key description of the electronic properties of single-ion magnets, but obtaining its parameters from ab initio computation is challenging. We introduce a simple approach to derive the…
A method is presented in which matrix elements for some processes are calculated recursively. This recursive calculational technique is based on the method of basis spinors.