Publications (6)
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
DC Conductance of Molecular Wires
E. Prodan, R. Car
Inspired by the work of Kamenev and Kohn, we present a general discussion of the two-terminal dc conductance of molecular devices within the framework of Time Dependent Current-Den…
First principles study of adsorbed Cu_n (n=1-4) microclusters on MgO(100): structural and electronic properties
V. Musolino, A. Selloni, R. Car
We present a density functional study of the structural and electronic properties of small Cu_n (n=1,4) aggregates on defect-free MgO(100). The calculations employ a slab geometry…
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…
Critical Need for a National Initiative in Low Temperature Plasma Research
Philip Efthimion, Igor Kaganovich, Yevgeny Raitses +4
In the white paper we describe a national program in Low Temperature Plasma (LTP). The program should take advantage of the research opportunities of 3 rapidly growing areas (nanom…
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudop…