Mathematical Modelling and Numerical Analysis

Vol. 41 No. 2 (March-April 2007)

Special issue on Molecular Modelling

• Preface     p. 187
  P.-L. Lions
  PDF file (45.98 KB)



• Diffusion Monte Carlo method: Numerical Analysis in a Simple Case     p. 189
  Mohamed El Makrini, Benjamin Jourdain and Tony Lelièvre
  Abstract | PDF file (379.0 KB) | References



• Sparse grids for the Schrödinger equation     p. 215
  Michael Griebel and Jan Hamaekers
  Abstract | PDF file (12.31 MB) | References



• First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules     p. 249
  David A. Mazziotti
  Abstract | PDF file (193.8 KB) | References



• Best N-term approximation in electronic structure calculations. II. Jastrow factors     p. 261
  Heinz-Jürgen Flad, Wolfgang Hackbusch and Reinhold Schneider
  Abstract | PDF file (292.1 KB) | References



• Converging self-consistent field equations in quantum chemistry - recent achievements and remaining challenges     p. 281
  Konstantin N. Kudin and Gustavo E. Scuseria
  Abstract | PDF file (243.0 KB) | References



• The time-dependent Born-Oppenheimer approximation     p. 297
  Gianluca Panati, Herbert Spohn and Stefan Teufel
  Abstract | PDF file (238.6 KB) | References



• Regularity of the multi-configuration time-dependent Hartree approximation in quantum molecular dynamics     p. 315
  Othmar Koch and Christian Lubich
  Abstract | PDF file (236.5 KB) | References



• Molecular Simulation in the Canonical Ensemble and Beyond     p. 333
  Zhidong Jia and Ben Leimkuhler
  Abstract | PDF file (807.4 KB) | References



• Theoretical and numerical comparison of some sampling methods for molecular dynamics     p. 351
  Eric Cancès, Frédéric Legoll and Gabriel Stoltz
  Abstract | PDF file (1.052 MB) | References



• Atomistic to Continuum limits for computational materials science     p. 391
  Xavier Blanc, Claude Le Bris and Pierre-Louis Lions
  Abstract | PDF file (411.9 KB) | References



• Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels     p. 427
  Emilio Silva, Clemens Först, Ju Li, Xi Lin, Ting Zhu and Sidney Yip
  Abstract | PDF file (2.933 MB) | References