Yip S., De La Rubia T.D. (eds). Scientific Modeling and Simulations

Springer-Verlag, Berlin, 2009. — 404 pp.…We see the conceptualization of a problem (modeling) and the computational solution of this problem (simulation), as the foundation of Computational Science. This coupled endeavor is unique in several respects. It allows practically any complex system to be analyzed with predictive capability by invoking the multiscale paradigm—linking unit-process models at lower length (or time) scales where fundamental principles have been established to calculations at the system level. It allows the understanding and visualization of cause-effect through simulations where initial and boundary conditions are prescribed specifically to gain insight. Furthermore, it can complement experiment and theory by providing the details that cannot be measured nor described through equations. When these conceptual advantages in modeling are coupled to unprecedented computing power through simulation, one has a vital and enduring scientific approach destined to play a central role in solving the formidable problems of our society. Yet, to translate these ideals into successful applications requires the participation of all members of the science and technology community. In this spirit Scientific Modeling and Simulations advocates the scientific virtues of modeling and simulation, and also encourages discussions on cross fertilization between communities, exploitations of high-performance computing, and experiment-simulation synergies…Advocacy of computational science (Editors’ preface) - T.D. de la Rubia & S. Yip.
A retrospective on the journal of computer-aided materials design (JCAD), 1993–2007 - S. Yip.
Extrapolative procedures in modelling and simulations: the role of instabilities - G. Grimvall.
Characteristic quantities and dimensional analysis - G. Grimvall.
Accuracy of models - G. Grimvall.
Multiscale simulations of complex systems: computation meets reality - E. Kaxiras & S. Succi.
Chemomechanics of complex materials: challenges and opportunities in predictive kinetic timescales - K.J. Van Vliet.
Tight-binding Hamiltonian from first-principles calculations - C.-Z. Wang, W.-C. Lu, Y.-X. Yao, J. Li, S. Yip & K.-M. Ho.
Atomistic simulation studies of complex carbon and silicon systems using environment-dependent tight-binding potentials - C.-Z. Wang, G.-D. Lee, J. Li, S. Yip & K.-M. Ho.
First-principles modeling of lattice defects: advancing our insight into the structure-properties relationship of ice - M. de Koning.
Direct comparison between experiments and computations at the atomic length scale: a case study of graphene - J.W. Kysar.
Shocked materials at the intersection of experiment and simulation - H.E. Lorenzana, J.F. Belak, K.S. Bradley, E.M. Bringa, K.S. Budil, J.U. Cazamias, B. El-Dasher, J.A. Hawreliak, J. Hessler, K. Kadau, D.H. Kalantar, J.M. McNaney, D. Milathianaki, K. Rosolankova, D.C. Swift, M. Taravillo, T.W. Van Buuren, J.S. Wark & T.D. de la Rubia.
Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates - M. Monteferrante, S. Bonella, S. Meloni, E. Vanden-Eijnden & G. Ciccotti.
Concurrent design of hierarchical materials and structures - D.L. McDowell & G.B. Olson.
Enthalpy landscapes and the glass transition - J.C. Mauro, R.J. Loucks, A.K. Varshneya & P.K. Gupta.
Advanced modulation formats for fiber optic communication systems - J.C. Mauro & S. Raghavan.
Computational challenges in the search for and production of hydrocarbons - J. Ullo.
Microscopic mechanics of biomolecules in living cells - F. Cleri.
Enveloped viruses understood via multiscale simulation: computer-aided vaccine design - Z. Shreif, P. Adhangale, S. Cheluvaraja, R. Perera, R. Kuhn & P. Ortoleva.
Computational modeling of brain tumors: discrete, continuum or hybrid? - Z. Wang & T.S. Deisboeck