Geodesic

Special issue on Molecular Modelling

Sommaire

Preface
p. 187-188
Diffusion Monte Carlo method : numerical analysis in a simple case
p. 189-213
Sparse grids for the Schrödinger equation
p. 215-247
First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules
p. 249-259
Best N-term approximation in electronic structure calculations. II. Jastrow factors
p. 261-279
Converging self-consistent field equations in quantum chemistry - recent achievements and remaining challenges
p. 281-296
The time-dependent Born-Oppenheimer approximation
p. 297-314
Regularity of the multi-configuration time-dependent Hartree approximation in quantum molecular dynamics
p. 315-331
Molecular simulation in the canonical ensemble and beyond
p. 333-350
Theoretical and numerical comparison of some sampling methods for molecular dynamics
p. 351-389
Atomistic to continuum limits for computational materials science
p. 391-426
Multiscale materials modelling : case studies at the atomistic and electronic structure levels
p. 427-445