In this paper, we consider approximation algorithms for optimizing a generic multi-variate homogeneous polynomial function, subject to homogeneous quadratic constraints. Such opti...
: An improvement to the grid-based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted ...
Edward Sanville, Steven D. Kenny, Roger Smith, Gra...
stractions are extensively used to understand and solve challenging computational problems in various scientific and engineering domains. They have particularly gained prominence...
This paper shows an application in the field of Electronic CAD of the Selfish Gene algorithm, an evolutionary algorithm based on a recent interpretation of the Darwinian theory. Te...
Fulvio Corno, Matteo Sonza Reorda, Giovanni Squill...
Abstract: A new parallel algorithm has been developed for calculating the analytic energy derivatives of full accuracy second order Møller-Plesset perturbation theory (MP2). Its m...