相关论文: Molecular calculations with B functions

A new computational procedure is offered to provide simple, accurate and flexible methods for using modern computers to give numerical evaluations of the various Bessel functions. The Trapezoidal Rule, applied to suitable integral…

A new web-server called The Molecule Calculator (MolCalc) is presented. The entry page is a molecular editor (JSmol) for interactive molecule building. The resulting structure can then be used to estimate molecular properties such as heats…

The computational cost required to calculate nuclear correlation functions grows factorially in the number of quarks, making the study of large nuclei inaccessible to ab initio study using lattice QCD at the present time. However, the…

In current molecular communication (MC) systems, performing computational operations at the nanoscale remains challenging, restricting their applicability in complex scenarios such as adaptive biochemical control and advanced nanoscale…

Explicitly-correlated F12 methods are becoming the first choice for high-accuracy molecular orbital calculations, and can often achieve chemical accuracy with relatively small gaussian basis sets. In most calculations, the many three- and…

We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…

In the spirit of the Head-Gordon-Pople algorithm, we report vertical, transfer and horizontal recurrence relations for the efficient and accurate computation of four-electron integrals over Gaussian basis functions. Our recursive approach…

In the simulation of biological molecules, it is customary to impose constraints on the fastest degrees of freedom to increase the time step. The evaluation of the involved constraint forces must be performed in an efficient manner, for…

A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…

A computer program is presented which calculates the elastic and inelastic scattering in intermediate and high energy nuclear collisions. A coupled-channels method is used for Coulomb and nuclear excitations of E1, E2, E3, M1, and M2…

Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…

For a restricted class of potentials (harmonic+Gaussian potentials), we express the resolvent integral for the correlation functions of simple traces of powers of complex matrices of size $N$, in term of a determinant; this determinant is…

We obtain integral representations of the $n$-th derivatives of the Bessel functions with respect to the order. The numerical evaluation of these expressions is very efficient using a double exponential integration strategy. Also, from the…

This article presents two methods, in parallel, of solving more complex integrals, among which is the Poisson's integral, in order to emphasize the obvious advantages of a new method of integration, which uses the supermathematics circular…

The article presents an introductory review of quantum algorithms for non-relativisitc as well as relativistic four component molecular energy calculations developed in past few years.

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…

The calculation of the molecular column density from molecular spectral (rotational or ro-vibrational) transition measurements is one of the most basic quantities derived from molecular spectroscopy. Starting from first principles where we…

A new explicitly correlated functional form for expanding the wave function of an N-particle system with arbitrary angular momentum and parity is presented. We develop the projection-based approach, numerically exploited in our previous…

We develop efficient numerical integration methods for computing an integral whose integrand is a product of a smooth function and the Gaussian function with a small standard deviation. Traditional numerical integration methods applied to…

Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…