Related papers: Molecular calculations with B functions
In this paper we study the complexity of quantum query algorithms computing the value of Boolean function and its relation to the degree of algebraic polynomial representing this function. We pay special attention to Boolean functions with…
We have developed a McMurchie-Davidson-like recursion formula for efficient evaluation of the Coulomb attraction and interaction matrix elements between two-dimensional primitive Cartesian Gaussian type orbitals. We also present recurrence…
This article is the second of a series of three presenting an alternative method to compute the one-loop scalar integrals. It extends the results of the first article to general complex masses. Let us remind the main features enjoyed by…
The coupled-cluster wave function factorizes to a very good approximation into a product of an intrinsic wave function and a Gaussian for the center-of-mass coordinate. The width of the Gaussian is in general not identical to the oscillator…
We perform coupled-cluster and diffusion Monte Carlo calculations of the energies of circular quantum dots up to 20 electrons. The coupled-cluster calculations include triples corrections and a renormalized Coulomb interaction defined for a…
Computation of biological processes creates great promise for everyday life and great challenges for physical scientists. Simulations of molecular dynamics appeal to biologists as a natural extension of structural biology. Once biologists…
Free energies of molecules can be calculated by quantum computations or by normal mode classical calculations. However, the first can be computationally impractical for large molecules and the second is based on the assumption of harmonic…
We develop numerical algorithms for the efficient evaluation of quantities associated with generalized matrix functions [J. B. Hawkins and A. Ben-Israel, Linear and Multilinear Algebra 1(2), 1973, pp. 163-171]. Our algorithms are based on…
This paper studies the numerical computation of integrals, representing estimates or predictions, over the output $f(x)$ of a computational model with respect to a distribution $p(\mathrm{d}x)$ over uncertain inputs $x$ to the model. For…
Calculating the values of nuclear correlation functions is computationally intensive due to the fact that the number of terms in a nuclear wave function scales exponentially with atomic number. To speed up this computation, we represent a…
Molecular Dynamics method is based on solution of Newtonian differential equations of motion. A new very accurate and efficient time-reversible explicit integrator was derived on the basis of second order Tailor expansion of force. There is…
In this work, we present some new integration formulas for any order of accuracy as an application of the B-spline relations obtained in [1]. The resulting rules are defined as a perturbation of the trapezoidal integration method. We prove…
Probabilistic inference procedures are usually coded painstakingly from scratch, for each target model and each inference algorithm. We reduce this effort by generating inference procedures from models automatically. We make this code…
One-loop functions with loop masses larger than external masses and momenta can always be expanded in terms of external masses and momenta. The precision requested for observables determines the number of the expansion terms retained in the…
The ionization by photon or electron impact of the inner (2a1) and outer (1t2) valence orbitals of the CH4 molecule is investigated theoretically. In spite of a number of approximations, including a monocentric approach and a rather simple…
We introduce one-center method in spherical coordinates to carry out Hartree-Fock calculations. Both the radial wave function and the angular wave function are expanded by B-splines, and the radial knots and angular knots are adjusted to…
A number of new definite integrals involving Bessel functions are presented. These have been derived by finding new integral representations for the product of two Bessel functions of different order and argument in terms of the generalized…
Efficient methods are proposed, for computing integrals appeaing in electronic structure calculations. The methods consist of two parts: the first part is to represent the integrals as contour integrals and the second one is to evaluate the…
Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and…
The comments of Guseinov on our paper (T. Ozdogan, S. Gumus and M. Kara, J. Math. Chem., 33 (2003) 181) are critically analyzed. Contrary to his comments, it is proved that the expansion formula for the product of two normalized associated…