Special issue on Molecular Modelling

Sommaire

Preface
Diffusion Monte Carlo method : numerical analysis in a simple case
Sparse grids for the Schrödinger equation
First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules
Best N-term approximation in electronic structure calculations. II. Jastrow factors
Converging self-consistent field equations in quantum chemistry - recent achievements and remaining challenges
The time-dependent Born-Oppenheimer approximation
Regularity of the multi-configuration time-dependent Hartree approximation in quantum molecular dynamics
Molecular simulation in the canonical ensemble and beyond
Theoretical and numerical comparison of some sampling methods for molecular dynamics
Atomistic to continuum limits for computational materials science
Multiscale materials modelling : case studies at the atomistic and electronic structure levels