Damien Caliste

36
Documents

Publications

Publications

psolver

Luigi Genovese , Giuseppe Fisicaro , Damien Caliste , Christoph Bauinger , Thierry Deutsch et al. Logiciel hal-05012273v1

Futile

Luigi Genovese , Damien Caliste , Thierry Deutsch , Stephan Mohr , Augustin Degomme et al. Logiciel hal-05010623v1

PyBigDFT

Luigi Genovese , William Dawson , Louis Beal , Thierry Deutsch , Damien Caliste et al. Logiciel hal-05012294v1

CheSS

Stephan Mohr , Luigi Genovese , William Dawson , Damien Caliste , Laura Ratcliff et al. Logiciel hal-05010584v1

liborbs

Damien Caliste , Luigi Genovese , Laura Ratcliff Logiciel hal-05012279v1

atlab

Luigi Genovese , Damien Caliste Logiciel hal-05012322v1

BigDFT

Luigi Genovese , Damien Caliste , Stephan Mohr , Thierry Deutsch , Giuseppe Fisicaro et al. Logiciel hal-05012338v1

V_Sim

Damien Caliste , Luc Billard Logiciel hal-05010468v1

Contrasting character of Cr and Mn solitary dopants in CdTe

Sameer Gupta , Damien Caliste , Pascal Pochet

Materials Today Quantum, 2025, 6, pp.100032. ⟨10.1016/j.mtquan.2025.100032⟩

Article dans une revue hal-05377015v1
Deposit thumbnail

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

Selva Chandrasekaran Selvaraj , Sameer Gupta , Damien Caliste , Pascal Pochet

Applied Physics Letters, 2021, 119 (6), pp.062105. ⟨10.1063/5.0058290⟩

Article dans une revue hal-04102149v1
Deposit thumbnail

Hole-Cr+ nanomagnet in a semiconductor quantum dot

V. Tiwari , M. Arino , S. Gupta , M. Morita , T. Inoue et al.

Physical Review B, 2021, 104 (4), pp.L041301. ⟨10.1103/PhysRevB.104.L041301⟩

Article dans une revue hal-03299066v1
Deposit thumbnail

Rocking Curve Imaging Investigation of the Long-Range Distortion Field between Parallel Dislocations with Opposite Burgers Vectors

Thu Nhi Tran Caliste , Alexis Drouin , Damien Caliste , Carsten Detlefs , Jose Baruchel

Applied Sciences, 2021, 11 (19), pp.9054-1-9054-10. ⟨10.3390/app11199054⟩

Article dans une revue hal-03722410v1
Deposit thumbnail

Single artificial atoms in silicon emitting at telecom wavelengths

Walid Redjem , Alrik Durand , Tobias Herzig , Abdennacer Benali , Sébastien Pezzagna et al.

Nature Electronics, 2020, 3 (12), pp.738-743. ⟨10.1038/s41928-020-00499-0⟩

Article dans une revue hal-03036607v1

Thermodynamics and Related Kinetics of Staging in Intercalation Compounds

Marion Chandesris , Damien Caliste , Didier Jamet , Pascal Pochet

Journal of Physical Chemistry C, 2019, 123 (38), pp.23711-23720. ⟨10.1021/acs.jpcc.9b05298⟩

Article dans une revue hal-02384578v1
Deposit thumbnail

Mg and In Codoped p-type AlN Nanowires for pn Junction Realization

Alexandra-Madalina Siladie , Gwenolé Jacopin , Ana Cros , Nuria Garro , Eric Robin et al.

Nano Letters, 2019, 19 (12), pp.8357-8364. ⟨10.1021/acs.nanolett.9b01394⟩

Article dans une revue hal-03082581v1
Deposit thumbnail

Incommensurate grain boundary in silicon and the silver-ratio sequence

Frédéric Lançon , Nina Gunkelmann , Damien Caliste , Jean-Luc Rouvière

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2019, 100 (11), ⟨10.1103/PhysRevB.100.115307⟩

Article dans une revue hal-02284426v1
Deposit thumbnail

Response to “Comment on ‘Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles’” [J. Appl. Phys. 124 , 086101 (2018)]

Dilyara Timerkaeva , Claudio Attaccalite , Gilles Brenet , Damien Caliste , Pascal Pochet

Journal of Applied Physics, 2018, 124 (8), pp.086102. ⟨10.1063/1.5044186⟩

Article dans une revue hal-01972471v1

Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles

Dilyara Timerkaeva , Claudio Attaccalite , Gilles Brenet , Damien Caliste , Pascal Pochet

Journal of Applied Physics, 2018, 123 (16), pp.161421. ⟨10.1063/1.5010269⟩

Article dans une revue hal-02141908v1

Oxygen in silicon: Switch in the diffusion-mediated mechanism

Dilyara Timerkaeva , Damien Caliste , Thierry Deutsch , Pascal Pochet

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2017, 96 (19), ⟨10.1103/PhysRevB.96.195306⟩

Article dans une revue hal-02072623v1

Interface identification of the solid electrolyte interphase on graphite

Elena Zvereva , Damien Caliste , Pascal Pochet

Carbon, 2017, 111, pp.789-795. ⟨10.1016/j.carbon.2016.10.063⟩

Article dans une revue hal-02143313v1
Deposit thumbnail

Synchrotron Bragg diffraction imaging characterization of synthetic diamond crystals for optical and electronic power device applications

Thu Nhi Tran Thi , J. Morse , D. Caliste , B. Fernandez , David Eon et al.

Journal of Applied Crystallography, 2017, 50 (2), pp.561-569. ⟨10.1107/S1600576717003831⟩

Article dans une revue hal-01691844v1
Deposit thumbnail

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library

Stephan Mohr , William Dawson , Michael Wagner , Damien Caliste , Takahito Nakajima et al.

Journal of Chemical Theory and Computation, 2017, 13 (10), pp.4684-4698. ⟨10.1021/acs.jctc.7b00348⟩

Article dans une revue hal-02143323v1
Deposit thumbnail

Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere , Gustav Bihlmayer , Torbjoern Bjoerkman , Peter Blaha , Stefan Bluegel et al.

Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩

Article dans une revue cea-01849842v1

Toward the III-V/Si co-integration by controlling the biatomic steps on hydrogenated Si(001)

Mickael Martin , Damien Caliste , R. Cipro , R. Alcotte , J. Moeyaert et al.

Applied Physics Letters, 2016, 109 (25), pp.253103. ⟨10.1063/1.4972394⟩

Article dans une revue cea-01851579v1

A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set

T. Rangel , Damien Caliste , Luigi Genovese , Marc Torrent

Computer Physics Communications, 2016, 208, pp.1-8. ⟨10.1016/j.cpc.2016.06.012⟩

Article dans une revue cea-01851575v1

Recent developments in the ABINIT software package

B. van Troeye , J. W. Zwanziger , Xavier Gonze , F. Jollet , F. Abreu Araujo et al.

Computer Physics Communications, 2016, 205, pp.106-131. ⟨10.1016/j.cpc.2016.04.003⟩

Article dans une revue cea-01849847v1

Accurate and efficient linear scaling DFT calculations with universal applicability

Stephan Mohr , Laura E. Ratcliff , Luigi Genovese , Damien Caliste , Paul Boulanger et al.

Physical Chemistry Chemical Physics, 2015, 17 (47), pp.31360-31370. ⟨10.1039/c5cp00437c⟩

Article dans une revue hal-01616550v1

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

Gilles Brenet , Dilyara Timerkaeva , E. N. Sgourou , C. A. Londos , Damien Caliste et al.

Journal of Applied Physics, 2015, 118 (12), pp.125706. ⟨10.1063/1.4931569⟩

Article dans une revue hal-01587604v1
Deposit thumbnail

Daubechies Wavelets for Linear Scaling Density Functional Theory

Stephan Mohr , Laura E. Ratcliff , Paul Boulanger , Luigi Genovese , Damien Caliste et al.

The Journal of Chemical Physics, 2014, 140 (20), pp.204110. ⟨10.1063/1.4871876⟩

Article dans une revue hal-01334186v1

Revisiting the domain model for lithium intercalated graphite

Sridevi Krishnan , Gilles Brenet , Eduardo Machado-Charry , Damien Caliste , Luigi Genovese et al.

Applied Physics Letters, 2013, 103 (25), pp.251904. ⟨10.1063/1.4850877⟩

Article dans une revue hal-02072710v1

Crystal Structure of Cold Compressed Graphite

Maximilian Amsler , Jose A. Flores-Livas , Lauri Lehtovaara , Félix Balima , S. Alireza Ghasemi et al.

Physical Review Letters, 2012, 108, pp.065501. ⟨10.1103/PhysRevLett.108.065501⟩

Article dans une revue hal-00781217v1

Daubechies wavelets as a basis set for density functional pseudopotential calculations

Luigi Genovese , Alexey Neelov , Stefan Goedecker , Thierry Deutsch , Seyed Alireza Ghasemi et al.

The Journal of Chemical Physics, 2008, 129 (1), pp.014109. ⟨10.1063/1.2949547⟩

Article dans une revue hal-02194904v1

Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures

Luigi Genovese , Brice Videau , Damien Caliste , Jean-François Méhaut , Stefan Goedecker et al.

Ross Walker. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics, Wiley-Blackwell, 2016, 1118661788

Chapitre d'ouvrage hal-01239245v1
Deposit thumbnail

Simulations multi-échelles de la diffusion des défauts dans les semi-conducteurs Si et SiGe

Damien Caliste

Matière Condensée [cond-mat]. Université Joseph-Fourier - Grenoble I, 2005. Français. ⟨NNT : ⟩

Thèse tel-00011180v1