Trends and Perspectives in Modern Computational Science

This volume contains a collection of the lectures of the invited speakers and symposium organizers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The content of the papers bears upon new developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering. Molecular Science is a privileged ground for the application and evaluation of new mathematical tools and computational methods. In recent years, novelty and progress with greatest conceivable speed is common experience. This flavor of research findings carrying many consequences for distant fields is easily evidenced in the lectures collected in this volume.

Table of Contents:
Electric Polarization Induced by Nuclear Spins. On the nature of the metal-metal multiple bond. Density Functional Theory (DFT) and ab-initio Quantum Chemistry (AIQC). Story of a difficult partnership. Collisional ab initio hyperpolarizabilities in computing hyper-Rayleigh spectra of noble gas heterodiatomics. Molecular Polarization in Liquid Environment. Coherent Two-Dimensional Optical Spectroscopy. Continuum Models for Condensed Phases. Probing actinide electronic structure using fluorescence and multiphoton ionization spectroscopy. A new hybrid DFT functional - Accurate description of response properties and van der Waals interactions. Site-Specific Polarizabilities: Probing the Atomic Response of Silicon Clusters to an External Electric Field. Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories. Problems in the Density Functional Method with the Total Spin and Space Degeneracy. Polarizability anisotropy dynamics in one- and two-component aromatic liquids. Guanine: Structures, Properties and Interactions - From the Isolated Ground State to Excited States in Polar Solvent. Computational Quantum Chemistry Design ofNanospirals and Nanoneedles. Theoretical Study on the Second Hyperpolarizabilities of Diphenalenyl Radical Systems. QED and the Valence Shell. Lesions in DNA Subunits: The Nucleic Acid Bases. Optimized virtual orbital space (OVOS) as a tool for more efficient correlated and relativistic calculations of molecular properties and interactions. General spin orbital density functional study of transition metal clusters and complexes. A systematic study of the linear and non-linear optical properties of small molecules and clusters: The correlation, vibrational and relativistic contributions. Transition Metal Clusters Polarizabilities. Ab lnitio Methods for Simulating and Interpreting hyper-Raman Spectra of Molecules. Towards a First Observation of Molecular Parity Violation by Laser Spectroscopy. Global Optimization of 1- and 2-Dimensional Nanoscale Structures. Periodic Orbits in Biological Molecules: Phase Space Structures and Selectivity. The Beauty of Spinors. Problems in the experimental determination of higher-order dipole-polarizabilities. Lagrange-like error formula in exponential fitting. Computational Approaches to Supramolecular Functions. Electric properties for HCCH, H2CC, H2CSi and H2CGe. On Zagreb Matrices and Derived Descriptors. Anharmonic calculation of vibrational spectra for P4O6 and P4O10 systems. How accurately can structural, spectroscopic and thermochemical properties be predicted by ab initio computations? Recent advances in the computation of linear and nonlinear optical susceptibilities of polymers, liquids, solutions and crystals using discrete local field theory. Ab initio Quantum Mechanical Charge Field (QMCF) Simulations: New Horizons in Solution Chemistry. Relativistic Quantum Chemistry - A Historical Overview. Nonlinear Optical Spectroscopy of Molecular Chirality. Electronic Response Analysis on Supramolecular Functions. Electronic-Structure Modulation and Molecular Recognition. Spectra of water dimer from ab initio calculations. The life and work of Vedene H. Smith, Jr.. Dynamics of Protons in Hydrogen Bonds Studied by Theoretical Methods and Vibrational Spectroscopy. Multicriteria Choice of Enzyme Immobilization Process for Biosensor Design and Construction. Modelling dunes with vegetation and dunes on Mars. High performance computation and numerical validation of e-collision software. An Alternative Proof of the Onsager Reciprocal Relations for Multi-component Diffusion. Cellular Automata (CA) As a Basic Method for Studying Network Dynamics.