List of works - Damien Caliste

ABINIT: First-principles approach to material and nanosystem properties

article by Xavier Gonze et al published December 2009 in Computer Physics Communications

ABINIT: Overview and focus on selected capabilities

scientific article published on 01 March 2020

Accurate and efficient linear scaling DFT calculations with universal applicability. ⬇️

scientific article published on 11 May 2015

An atomistic vision of the Mass Action Law: Prediction of carbon/oxygen defects in silicon

article published in 2015

Crystal Structure of Cold Compressed Graphite

scientific article published in Physical Review Letters

Daubechies wavelets as a basis set for density functional pseudopotential calculations

scientific article published in July 2008

Daubechies wavelets for linear scaling density functional theory ⬇️

scientific article published on 01 May 2014

Deciphering mechanisms of enhanced-retarded oxygen diffusion in doped Si

First principles prediction of the metastability of the Ge2Mn phase and its synthesis pathways

First-principles prediction of stable SiC cage structures and their synthesis pathways

scholarly article in Physical Review B, vol. 82 no. 3, July 2010

Germanium diffusion mechanisms in silicon from first principles

scholarly article by Damien Caliste et al published 8 March 2007 in Physical Review B

Impact of isovalent doping on the trapping of vacancy and interstitial related defects in Si

Interface identification of the solid electrolyte interphase on graphite

scholarly article in Carbon, vol. 111, January 2017

Low-energy boron fullerenes: Role of disorder and potential synthesis pathways

scholarly article in Physical Review B, vol. 83 no. 8, February 2011

Optimized energy landscape exploration using the ab initio based activation-relaxation technique

scientific article published in July 2011

Passivation mechanism in CdTe solar cells: The hybrid role of Se

Phase diagram, structure, and magnetic properties of the Ge-Mn system: A first-principles study

scholarly article in Physical Review B, vol. 83 no. 17, May 2011

Point defect diffusion in Si and SiGe revisited through atomistic simulations

article published in 2012

Recent developments in the ABINIT software package

Reproducibility in density functional theory calculations of solids

scientific article

Revisiting the domain model for lithium intercalated graphite ⬇️

Sharing electronic structure and crystallographic data with ETSF_IO

Specification of an extensible and portable file format for electronic structure and crystallographic data

Superglide at an internal incommensurate boundary