93 citations · 97 across the 3 of their papers we have counts for
3 papers
physics.geo-ph2005★ 3 cited
First principles study of density, viscosity, and diffusion coefficients of liquid MgSiO3 at conditions of the Earth's deep mantle
Jones T. K. Wan, Thomas S. Duffy, Sandro Scandolo +1
Constant-pressure constant-temperature {\it ab initio} molecular dynamics simulations at high temperatures have been used to study MgSiO liquid, the major constituent of the Ea…
cond-mat.mtrl-sci2004★ 1 cited
Density functional theory of dissipative systems
Kieron Burke, Roberto Car, Ralph Gebauer
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. F…
cond-mat.mtrl-sci2003★ 93 cited
First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bio-inorganic system
P. Giannozzi, F. De Angelis, R. Car
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition…