相关论文: Direct evaluation of overlap integrals between Sla…

In this study, the one-center expansion formulas in terms of complete orthonormal sets of -exponential type orbitals (-ETOs,) are established for the Slater type orbitals (STOs) and Coulomb-Yukawa like correlated interaction potentials…

The simple method outlined in our earlier paper [B.Padhy, Orissa Journal of Physics, vol.19, No.1, p.1, February 2012] has been utilized here for analytic evaluation of three different five-electron atomic integrals with integrands…

We have developed a Scalable Linear Augmented Slater-Type Orbital (LASTO) method for electronic-structure calculations on free-standing atomic clusters. As with other linear methods we solve the Schr\"odinger equation using a mixed basis…

We present analytic evaluations of some integrals needed to give explicitly the integrated real-virtual integrated counterterms, based on a recently proposed subtraction scheme for next-to-next-to-leading order (NNLO) jet cross sections.…

The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…

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…

The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from correlated wavefunctions is discussed in terms of reduced $n$-particle density matrices.…

The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…

Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…

A Monte Carlo method for evaluating multi-center two-electron-repulsion integrals over any type of orbitals (Slater, Sturmian, finite-range, numerical, etc.) is presented. The approach is based on a simple and universal…

We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…

In this work we use intersection of different pseudo-orbits obtained by interval extensions to reduce the bounds of the exact solution provided by the toolbox Intlab. The method is applied on the logistic map.

We present a new approach for obtaining very precise integration results for infrared vertex and box diagrams, where the integration is carried out directly without performing any analytic integration of Feynman parameters. Using an…

In a recent paper Ozdogan (Z. Naturforsch, 59a(2004)743) published formulas for evaluating the two-center overlap and nuclear attraction integrals over integer and noninteger Slater type orbitals. The purpose of this article is to point out…

The development of accurate and fast numerical schemes for the five fold Boltzmann collision integral represents a challenging problem in scientific computing. For a particular class of interactions, including the so-called hard spheres…

We present a numerical program that evaluates deep inelastic scattering (DIS) structure functions at next-to-leading order (NLO) accuracy in the dipole picture. In this numerical implementation the NLO DIS impact factors with massive quarks…

The set of all electronic states that can be expressed as a single Slater determinant forms a submanifold, isomorphic to the Grassmannian, of the projective Hilbert space of wave functions. We explored this fact by using tools of Riemannian…

We discuss an algorithm for the numerical evaluation of NLO multiparton processes. We focus hereby on the virtual part of the NLO calculation, i.e. on evaluating the one-loop integration numerically. We employ and extend the ideas of the…

We study the estimation of the overlap between two unknown pure quantum states of a finite dimensional system, given $M$ and $N$ copies of each type. This is a fundamental primitive in quantum information processing that is commonly…

We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…