358 citations · 1.1k across the 12 of their papers we have counts for
12 papers
A hole-Cr nano-magnet in a semiconductor quantum dot
V. Tiwari, M. Arino, S. Gupta +7
We study a new diluted magnetic semiconductor system based on the spin of the ionized acceptor Cr. We show that the negatively charged Cr ion, an excited state of the Cr in…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
Single artificial atoms in silicon emitting at telecom wavelengths
W. Redjem, A. Durand, T. Herzig +15
Given its unrivaled potential of integration and scalability, silicon is likely to become a key platform for large-scale quantum technologies. Individual electron-encoded artificia…
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
Stephan Mohr, William Dawson, Michael Wagner +3
We present CheSS, the "Chebyshev Sparse Solvers" library, which has been designed to solve typical problems arising in large-scale electronic structure calculations using localized…
Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles
Dilyara Timerkaeva, Claudio Attaccalite, Gilles Brenet +2
The structure of the CiCs complex in silicon has long been the subject of debate. Numerous theoretical and experimental studies have attempted to shed light on the properties of th…
Revisiting the domain model for lithium intercalated graphite
Sridevi Krishnan, Gilles Brenet, Eduardo Machado-Charry +4
In this letter, we study the stability of the domain model for lithium intercalated graphite in stages III and II by means of Density Functional Theory and Kinetic Lattice Monte Ca…
Interface identification of the solid electrolyte interphase on graphite
Elena Zvereva, Damien Caliste, Pascal Pochet
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping laye…
A wavelet-based Projector Augmented-Wave (PAW) method: reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set
Tonatiuh Rangel, Damien Caliste, Luigi Genovese +1
We present a Projector Augmented-Wave~(PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org…
Accurate and efficient linear scaling DFT calculations with universal applicability
Stephan Mohr, Laura E. Ratcliff, Luigi Genovese +4
Density Functional Theory calculations traditionally suffer from an inherent cubic scaling with respect to the size of the system, making big calculations extremely expensive. This…
Daubechies Wavelets for Linear Scaling Density Functional Theory
Stephan Mohr, Laura E. Ratcliff, Paul Boulanger +4
We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized contracted basis functions in which the Kohn-Sham orbitals can be represented…
Deciphering mechanisms of enhanced-retarded oxygen diffusion in doped Si
Dilyara Timerkaeva, Damien Caliste, Pascal Pochet
In this letter, we study enhanced-retarded diffusion of oxygen in doped silicon by means of first principle calculations. We found that the migration of oxygen dimers can not be si…
Daubechies wavelets as a basis set for density functional pseudopotential calculations
Luigi Genovese, Alexey Neelov, Stefan Goedecker +8
Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe…