52 citations · 52 across the 1 of their papers we have counts for
3 papers
Simulation of Heme using DFT+U: a step toward accurate spin-state energetics
Damian A. Scherlis, Matteo Cococcioni, Patrick Sit +1
We investigate the DFT+U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic c…
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…
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…