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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 - Computer ScienceJournal of physics. Condensed matter : an…
- 14 June 2009

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Phonons and related crystal properties from density-functional perturbation theory

- S. Baroni, Stefano de Gironcoli, A. D. Corso, P. Giannozzi
- Physics
- 6 December 2000

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method. Several… Expand

Advanced capabilities for materials modelling with Quantum ESPRESSO.

- P. Giannozzi, O. Andreussi,
+47 authors S. Baroni - Computer ScienceJournal of physics. Condensed matter : an…
- 28 September 2017

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Ab initio lattice dynamics of MgSiO3 perovskite at high pressure

- B. Karki, R. Wentzcovitch, Stefano de Gironcoli, S. Baroni
- Chemistry
- 1 December 2000

High-pressure lattice dynamics and thermoelasticity of MgO

- B. Karki, R. Wentzcovitch, Stefano de Gironcoli, S. Baroni
- Physics
- 2000

We present an ab initio study of the thermoelastic properties of MgO over a wide range of pressure and temperature. Phonon dispersions for equilibrium and strained configurations are obtained from… Expand

Electronic structure of surface-supported bis(phthalocyaninato) terbium(III) single molecular magnets.

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Reptation Quantum Monte Carlo: A Method for Unbiased Ground-State Averages and Imaginary-Time Correlations

We introduce a new stochastic method for calculating ground-state properties of quantum systems. Segments of a Langevin random walk guided by a trial wave function are subject to a Metropolis… Expand

Atomic Structure and Vibrational Properties of Icosahedral B 4 C Boron Carbide

- R. Lazzari, N. Vast, J. Besson, S. Baroni, A. D. Corso
- Chemistry, Materials Science
- 13 September 1999

The atomic structure of icosahedral ${\mathrm{B}}_{4}\mathrm{C}$ boron carbide is determined by comparing existing infrared absorption and Raman diffusion measurements with the predictions of… Expand

DENSITY-FUNCTIONAL PERTURBATION THEORY

- P. Giannozzi, S. Baroni
- Physics
- 2005

The calculation of vibrational properties of materials from their electronic structure is an important goal for materials modeling. A wide variety of physical properties of materials depend on their… Expand

Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

- L. Isaeva, G. Barbalinardo, D. Donadio, S. Baroni
- PhysicsNature Communications
- 3 April 2019

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