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Full Description
Aiming to provide the reader with a general overview of the mathematical and numerical techniques used for the simulation of matter at the microscopic scale, this book lays the emphasis on the numerics, but modelling aspects are also addressed. The contributors come from different scientific communities: physics, theoretical chemistry, mathematical analysis, stochastic analysis, numerical analysis, and the text should be suitable for graduate students in mathematics, sciences and engineering and technology.
Contents
Computational quantum chemistry - a primer, C. Cances, M. Defranceschi, W. Kutzelnigg, C. Le Bris, Y. Maday; the modelling and simulation of the liquid phase, J. Tomasi, B. Mennucci, P. Laug; an introduction to first-principles simulations of extended systems, F. Finocchi, J. Goniakowski, X. Gonze, C. Pisani; computational approaches of relativistic models in quantum chemistry, J.P. Desclaux, J. Dolbeault, M.J. Esteban, P. Indelicato, E. Sere; quantum Monte Carlo methods for the solution of the Schrodinger equation for molecular systems, A. Aspuro-Guzik, W.A. Lester Jr; linear scaling methods for the solution of Schrodinger's equation, S. Goedecker; finite difference methods for ab initio electronic structure and quantum transport calculations of nanostructures, J.-L. Fattebert, M.B. Nardelli; using real space pseudopotentials for the electronic structure problem, J.R. Chelikowski, L. Kronik, I. Vasiliev, M. Jain, Y. Saad; scalable multiresolution algorithms for classical and quantum molecular dynamics simulations of nanosystems, A. Nakano, T.J. Campbell, R.K. Kalia, S. Kodiyalam, S. Ogata, F. Shimojo, X. Su, P. Vashishta; simulating chemical reactions in complex systems, M.J. Field; biomolecular conformations can be identified as metastable sets of molecular dynamics, C. Schutte, W. Huisinga; theory of intense laser-induced molecular dissociation: from simulation to control, O. Atabek, R. Lefebre, T.T. Nguyen-Dang; numerical methods for molecular time-dependent Schrodinger equations - bridging the perturbative to non-perturbative regime, A.D. Bandrauk, H.-Z. Lu; control of quantum dynamics - concepts, procedures and future prospects, H. Rabitz, G. Turinici, E. Brown.
