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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

- P. Giannozzi, S. Baroni, +30 authors R. Wentzcovitch
- Physics, Medicine
- Journal of physics. Condensed matter : an…
- 14 June 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… Expand

Maximally localized generalized Wannier functions for composite energy bands

- N. Marzari, David Vanderbilt
- Physics
- 14 July 1997

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… Expand

Uniaxial Strain in Graphene by Raman Spectroscopy: G peak splitting, Gruneisen Parameters and Sample Orientation

- T. Mohiuddin, A. Lombardo, +10 authors A. Ferrari
- Physics, Materials Science
- 8 December 2008

We uncover the constitutive relation of graphene and probe the physics of its optical phonons by studying its Raman spectrum as a function of uniaxial strain. We find that the doubly degenerate E(2g)… Expand

Maximally-localized Wannier Functions: Theory and Applications

- N. Marzari, A. Mostofi, J. Yates, I. Souza, David Vanderbilt
- Physics
- 22 December 2011

The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced… Expand

wannier90: A tool for obtaining maximally-localised Wannier functions

- A. Mostofi, J. Yates, Young-Su Lee, I. Souza, David Vanderbilt, N. Marzari
- Physics, Computer Science
- Comput. Phys. Commun.
- 4 August 2007

TLDR

First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives

- N. Mounet, N. Marzari
- Materials Science, Physics
- 22 December 2004

The structural, dynamical, and thermodynamic properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory… Expand

Phonon anharmonicities in graphite and graphene.

- N. Bonini, M. Lazzeri, N. Marzari, F. Mauri
- Materials Science, Physics
- Physical review letters
- 31 August 2007

We determine from first principles the finite-temperature properties-linewidths, line shifts, and lifetimes-of the key vibrational modes that dominate inelastic losses in graphitic materials. In… Expand

Maximally localized Wannier functions for entangled energy bands

- I. Souza, N. Marzari, David Vanderbilt
- Physics
- 1 March 2001

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… Expand

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

- A. Mostofi, J. Yates, +4 authors N. Marzari
- Physics, Computer Science
- Comput. Phys. Commun.
- 1 August 2014

TLDR

Advanced capabilities for materials modelling with Quantum ESPRESSO.

- P. Giannozzi, O. Andreussi, +47 authors S. Baroni
- Physics, Materials Science
- Journal of physics. Condensed matter : an…
- 28 September 2017

Quantum EXPRESSO 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-functional theory,… Expand

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