52 citations · 52 across the 3 of their papers we have counts for
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cond-mat.mtrl-sci2007
Structure and energetics of solvated ferrous and ferric ions: Car-Parrinello molecular dynamics in the DFT+U formalism
P. H. -L. Sit, Matteo Cococcioni, Nicola Marzari
We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car-Parrinello molecular dynamics framework, with the goal of bringing the accuracy…
cond-mat.mtrl-sci2005★ 52 cited
Electronic-enthalpy functional for finite systems under pressure
Matteo Cococcioni, Francesco Mauri, Gerbrand Ceder +1
We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to…