Related papers: Direct evaluation of overlap integrals between Sla…
Crystal Orbital Overlap Population (COOP) is one of the effective tools for chemical-bonding analysis, and thus it has been utilized in the materials development and characterization. In this study, we developed a code to perform the…
The global many-electron wave function overlap matrix accounts for all effects beyond the Born-Oppenheimer approximation in the discrete variable local diabatic representation, a numerically exact framework for modeling nonadiabatic conical…
We propose new techniques for the numerical implementation of the overlap-Dirac operator, which exploit the physical properties of the underlying theory to avoid nested algorithms. We test these procedures in the two-dimensional Schwinger…
We propose new techniques to implement numerically the overlap-Dirac operator which exploit the physical properties of the underlying theory to avoid nested algorithms. We test these procedures in the two-dimensional Schwinger model and the…
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…
We describe a constructive procedure to separate overlapping infrared divergences in multi-loop integrals. Working with a parametric representation in D=4-2*epsilon dimensions, adequate subtractions lead to a Laurent series in epsilon,…
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…
An analytical-numeric calculation method of extremely complicated integrals is presented. These integrals appear often in magnet soliton theory. The appropriate analytical continuation and a corresponding integration contour allow to reduce…
The interpretation of experimental spatially resolved scanning tunneling spectroscopy (STS) maps of close-shell molecules on surfaces is usually interpreted within the framework of oneelectron molecular orbitals. Although this standard…
We evaluate the phase-space integrals that arise in double real emission diagrams for semi-inclusive deep-inelastic scattering at next-to-next-to-leading order (NNLO) in QCD. Utilizing the reverse unitarity technique, we convert these…
We study a system of interacting electrons on a one-dimensional quantum ring using exact diagonalization and the variational quantum Monte Carlo method. We examine the accuracy of the Slater-Jastrow -type many-body wave function and compare…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
COSY INFINITY uses a beamline coordinate system with a Frenet-Serret frame relative to the reference particle, and calculates differential algebra-valued transfer maps by integrating the ODEs of motion in the respective vector space over a…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
We explore single and multi-loop conformal integrals, such as the ones appearing in dual conformal theories in flat space. Using Mellin amplitudes, a large class of higher loop integrals can be written as simple integro-differential…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
Short-depth algorithms are crucial for reducing computational error on near-term quantum computers, for which decoherence and gate infidelity remain important issues. Here we present a machine-learning approach for discovering such…
We demonstrate a fast spin-s spherical harmonic transform algorithm, which is flexible and exact for band-limited functions. In contrast to previous work, where spin transforms are computed independently, our algorithm permits the…
We extend the orbital-dependent electron tunneling model implemented within the three-dimensional (3D) Wentzel-Kramers-Brillouin (WKB) atom-superposition approach to simulate spin-polarized scanning tunneling microscopy (SP-STM) above…
The overlap Dirac operator at nonzero quark chemical potential involves the computation of the sign function of a non-Hermitian matrix. In this talk we present an iterative method, first proposed by us in Ref. [1], which allows for an…