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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

Ferroelectric transistor model based on self-consistent solution of 2D Poisson's, non-equilibrium Green's function and multi-domain Landau Khalatnikov equations

- A. Saha, P. Sharma, I. Dabo, S. Datta, S. Gupta
- Physics
- IEEE International Electron Devices Meeting (IEDM…
- 1 December 2017

We present a physics-based model for ferroelectric/negative capacitance transistors (FEFETs/ NCFETs) without an inter-layer metal between ferroelectric and dielectric in the gate stack. The model… Expand

Role of electronic localization in the phosphorescence of iridium sensitizing dyes.

- B. Himmetoglu, A. Marchenko, I. Dabo, M. Cococcioni
- Materials Science, Physics
- The Journal of chemical physics
- 17 September 2012

In this work we present a systematic study of three representative iridium dyes, namely, Ir(ppy)(3), FIrpic, and PQIr, which are commonly used as sensitizers in organic optoelectronic devices. We… Expand

Revised self-consistent continuum solvation in electronic-structure calculations.

- O. Andreussi, I. Dabo, N. Marzari
- Chemistry, Medicine
- The Journal of chemical physics
- 22 December 2011

The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical… Expand

Koopmans' condition for density-functional theory

- I. Dabo, A. Ferretti, N. Poilvert, Yanli Li, N. Marzari, M. Cococcioni
- Physics
- 11 August 2010

In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates… Expand

Electrostatics in periodic boundary conditions and real-space corrections

- I. Dabo, B. Kozinsky, Nicholas Singh-Miller, N. Marzari
- Physics
- 8 March 2007

We address periodic-image errors arising from the use of periodic boundary conditions to describe systems that do not exhibit full three-dimensional periodicity. The difference between the periodic… Expand

New frontiers for the materials genome initiative

- J. D. de Pablo, N. Jackson, +21 authors Ji-Cheng Zhao
- Engineering
- npj Computational Materials
- 5 April 2019

The Materials Genome Initiative (MGI) advanced a new paradigm for materials discovery and design, namely that the pace of new materials deployment could be accelerated through complementary efforts… Expand

Ab Initio Electrochemical Properties of Electrode Surfaces

- I. Dabo, Yanli Li, N. Bonnet, N. Marzari
- Chemistry
- 15 October 2010

Discovering minimum energy pathways via distortion symmetry groups

- J. Munro, H. Akamatsu, +6 authors V. Gopalan
- Computer Science, Physics
- 6 August 2018

TLDR

Koopmans-compliant functionals and their performance against reference molecular data

- G. Borghi, A. Ferretti, N. L. Nguyen, I. Dabo, N. Marzari
- Physics
- 19 May 2014

Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital… Expand

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