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- Paolo Giannozzi, Stefano Baroni, +30 authors Renata M. Wentzcovitch
- Journal of physics. Condensed matter : an…
- 2009

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and… (More)

We discuss a method for determining the optimally localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ‘‘generalized Wannier functions’’ we mean a set of localized orthonormal orbitals spanning the same space as the specified set of Bloch bands. Although we minimize a functional that represents the… (More)

- Jivtesh Garg, Nicola Bonini, Boris Kozinsky, Nicola Marzari
- Physical review letters
- 2011

The thermal conductivity of disordered silicon-germanium alloys is computed from density-functional perturbation theory and with relaxation times that include both harmonic and anharmonic scattering terms. We show that this approach yields an excellent agreement at all compositions with experimental results and provides clear design rules for the… (More)

- Nicola Bonini, Jivtesh Garg, Nicola Marzari
- Nano letters
- 2012

We use first-principles methods based on density functional perturbation theory to characterize the lifetimes of the acoustic phonon modes and their consequences on the thermal transport properties of graphene. We show that using a standard perturbative approach, the transverse and longitudinal acoustic phonons in free-standing graphene display finite… (More)

- Arash A. Mostofi, Jonathan R. Yates, Young-Su Lee, Ivo Souza, David Vanderbilt, Nicola Marzari
- Computer Physics Communications
- 2008

We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in real space. This is done in the space of unitary matrices that describe rotations of the Bloch bands at… (More)

- Christian Brouder, Gianluca Panati, Matteo Calandra, Christophe Mourougane, Nicola Marzari
- Physical review letters
- 2007

The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display time-reversal symmetry, settling a long-standing conjecture. Our proof relies on the equivalence between the existence of analytic quasi-Bloch functions and the nullity of the Chern numbers (or of the Hall current) for the system under… (More)

A new method is presented for performing first-principles molecular-dynamics simulations of systems with variable occupancies. We adopt a matrix representation for the one-particle statistical operator Ĝ to introduce a “projected” free energy functional G that depends on the Kohn-Sham orbitals only and that is invariant under their unitary transformations.… (More)

We present a method for obtaining well-localized Wannier-like functions ~WF’s! for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally localized WF’s method @N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12 847 ~1997!# that the bands of interest should form an isolated group,… (More)

- Jivtesh Garg, Nicola Bonini, Nicola Marzari
- Nano letters
- 2011

The thermal conductivity of ideal short-period superlattices is computed using harmonic and anharmonic force constants derived from density-functional perturbation theory and by solving the Boltzmann transport equation in the single-mode relaxation time approximation, using silicon-germanium as a paradigmatic case. We show that in the limit of small… (More)

- Damián A Scherlis, Matteo Cococcioni, Patrick H-L Sit, Nicola Marzari
- The journal of physical chemistry. B
- 2007

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 chemistry, these compounds represent a paradigmatic case where LDA, GGA, and common hybrid functionals fail to reproduce the experimental magnetic splittings. In particular, the… (More)