Biomedical subjects

Simone Chiesa

Publications and source records attributed to Simone Chiesa.

2 recordsLinked to original sources

PubMed2005

Accurate, efficient, and simple forces computed with quantum Monte Carlo methods.

Computation of ionic forces using quantum Monte Carlo methods has long been a challenge. We introduce a simple procedure, based on known properties of physical electronic densities, to make the variance of the Hellmann-Feynman estimator finite. We obtain very accurate geometries for the molecules H(2), LiH, CH(4), NH(3), H(2)O, and HF, with a Slater-Jastrow trial wave function. Harmonic frequencies for diatomics are also in good agreement with experiment. An antithetical sampling method is also discussed for additional reduction of the variance.

Journal Article↗

PubMed2004

Prediction of new phases of nitrogen at high pressure from first-principles simulations.

A rich variety of competing phases is predicted for nitrogen at accessible pressures, including a new metallic chainlike phase very close in energy to the previously predicted cubic gauche phase, and other phases at slightly higher energies, e.g., one with N2 and N6 units. Large energy barriers between structures can account for recent observations of metastability, and we identify a low barrier transition path from the known epsilon phase to the chainlike metallic phase. In analogy to MgB2, the metal is anisotropic with multiple Fermi surfaces formed from pi and sigma states.

Journal Article↗