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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentialsExpand
Ferroelectric transistor model based on self-consistent solution of 2D Poisson's, non-equilibrium Green's function and multi-domain Landau Khalatnikov equations
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 modelExpand
Role of electronic localization in the phosphorescence of iridium sensitizing dyes.
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. WeExpand
Revised self-consistent continuum solvation in electronic-structure calculations.
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 numericalExpand
Koopmans' condition for density-functional theory
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 translatesExpand
Electrostatics in periodic boundary conditions and real-space corrections
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 periodicExpand
New frontiers for the materials genome initiative
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 effortsExpand
Discovering minimum energy pathways via distortion symmetry groups
TLDR
A new framework is enabled that provides a powerful means of classifying the infinite collection of possible pathways into a finite number of symmetry equivalent subsets, and then exploring each of these subsets systematically using rigorous group theoretical methods. Expand
Koopmans-compliant functionals and their performance against reference molecular data
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 orbitalExpand
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