Main publications

G. Pastore, E. Smargiassi, and F. Buda,

Theory of ab-initio Molecular Dynamics Calculations,

Physical Review A 44, 6334 (1991).

R. Car, P. E. Blöchl, and E. Smargiassi,

Ab-initio Molecular Dynamics of Semiconductor Defects,

Material Science Forum 83-87, 433 (1992).

P. E. Blöchl, E. Smargiassi, R. Car, D. B. Laks, W. Andreoni, and S.T. Pantelides,

First Principles Calculations of Self-Diffusion Constants in Silicon,

Physical Review Letters 70, 2435 (1993).

M. Pearson, E. Smargiassi, and P. A. Madden,

Ab-initio molecular dynamics with an orbital-free density functional,

Journal of Physics: Condensed Matter 5, 3221 (1993).

E. Smargiassi and P. A. Madden,

Orbital-free Kinetic Energy Functionals for First-Principles Molecular Dynamics,

Physical Review B 49, 5220 (1994).

M. Foley, E. Smargiassi, and P. A. Madden,

The Dynamic Structure of Liquid Sodium from Ab-Initio Simulation,

Journal of Physics: Condensed Matter 6, 5231 (1994).

E. Smargiassi and P. A. Madden,

Free-energy calculations in solids from first-principles Molecular Dynamics: vacancy formation in Sodium,

Physical Review B 51, 117 (1995).

E. Smargiassi and P. A. Madden,

Free-energies of Point Defects in Sodium from first-principles,

Physical Review B 51, 129 (1995).

E. Smargiassi and R. Car,

First-principles free-energy calculations on condensed matter systems: lattice vacancy in silicon,

Physical Review B 53, 9760 (1996).

E. Smargiassi and R. Car,

Dynamical Effects and Vacancy Motion in Silicon at High Temperature,

International Journal of Modern Physics C 7, 57 (1996).

J.-P. Hansen and E. Smargiassi,

Density Functional Methods at Finite Temperature,

in Monte Carlo and Molecular Dynamics of Condensed Matter Systems,

edited by K. Binder and G. Ciccotti (SIF, Bologna (I), 1996), p. 573.