Computational Chemistry

"...A clear and detailed overview of the concepts, methods and problems encountered using numerical path following." -- Newsletter on Computational and Applied Mathematics, 1998"...this is an immensely thorough text, densely filled..." --Ultramiscroscopy, Vol. 80, 2000"...the volume would be a delight to the mathematically-oriented readers..." --Karmeshu and S Balasundaram, Journal of Scientific and Industrial Research, Vol. 59, 2000

• 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.