IBM

About: IBM is a company organization based out in Armonk, New York, United States. It is known for research contribution in the topics: Layer (electronics) & Cache. The organization has 134567 authors who have published 253905 publications receiving 7458795 citations. The organization is also known as: International Business Machines Corporation & Big Blue.

CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations.

Abstract: CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2k to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

Efficient Implementation of the Fuzzy c-Means Clustering Algorithms

Abstract: This paper reports the results of a numerical comparison of two versions of the fuzzy c-means (FCM) clustering algorithms. In particular, we propose and exemplify an approximate fuzzy c-means (AFCM) implementation based upon replacing the necessary ``exact'' variates in the FCM equation with integer-valued or real-valued estimates. This approximation enables AFCM to exploit a lookup table approach for computing Euclidean distances and for exponentiation. The net effect of the proposed implementation is that CPU time during each iteration is reduced to approximately one sixth of the time required for a literal implementation of the algorithm, while apparently preserving the overall quality of terminal clusters produced. The two implementations are tested numerically on a nine-band digital image, and a pseudocode subroutine is given for the convenience of applications-oriented readers. Our results suggest that AFCM may be used to accelerate FCM processing whenever the feature space is comprised of tuples having a finite number of integer-valued coordinates.

Branching and bounds tighteningtechniques for non-convex MINLP

Abstract: Many industrial problems can be naturally formulated using mixed integer non-linear programming (MINLP) models and can be solved by spatial Branch&Bound (sBB) techniques. We study the impact of two important parts of sBB methods: bounds tightening (BT) and branching strategies. We extend a branching technique originally developed for MILP, reliability branching, to the MINLP case. Motivated by the demand for open-source solvers for real-world MINLP problems, we have developed an sBB software package named couenne (Convex Over-and Under-ENvelopes for Non-linear Estimation) and used it for extensive tests on several combinations of BT and branching techniques on a set of publicly available and real-world MINLP instances. We also compare the performance of couenne with a state-of-the-art MINLP solver.

Nanoscale science of single molecules using local probes

Abstract: Experiments on individual molecules using scanning probe microscopies have demonstrated an exciting diversity of physical, chemical, mechanical, and electronic phenomena. They have permitted deeper insight into the quantum electronics of molecular systems and have provided unique information on their conformational and mechanical properties. Concomitant developments in experimentation and theory have allowed a diverse range of molecules to be studied, varying in complexity from simple diatomics to biomolecular systems. At the level of an individual molecule, the interplays of mechanical and electronical behavior and chemical properties manifest themselves in an unusually clear manner. In revealing the crucial role of thermal, stochastic, and quantum-tunneling processes, they suggest that dynamics is inescapable and may play a decisive role in the evolution of nanotechnology.