251 citations · 829 across the 10 of their papers we have counts for
Showing 2007Show all
3 papers · 1 filter
cond-mat.mtrl-sci2007★ 128 cited
Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory
J. L. Alonso, Xavier Andrade, Pablo Echenique +3
A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory,…
physics.bio-ph2007★ 22 cited
Introduction to protein folding for physicists
Pablo Echenique
The prediction of the three-dimensional native structure of proteins from the knowledge of their amino acid sequence, known as the protein folding problem, is one of the most impor…
physics.chem-ph2007★ 120 cited
A mathematical and computational review of Hartree-Fock SCF methods in Quantum Chemistry
Pablo Echenique, J. L. Alonso
We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximat…