A fast and precise DFT wavelet code

Articles using BigDFT

A fast and precise DFT wavelet code
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Here some of the papers which use BigDFT features are presented.

Incommensurate grain boundary in silicon and the silver-ratio sequence

F. Lançon, N. Gunkelmann, D. Caliste, J.-L. Rouvière, Phys. Rev. B (2019)

Towards simulation at picometer-scale resolution: Revisiting inversion domain boundaries in GaN

F. Lançon, L. Genovese, J. Eymery, Phys. Rev. B (2018)

DFT simulation of hydrogen storage on manganese phosphorous trisulphide (MnPS3)

I. Cabria, A.A. El-Meligi, International journal of hydrogen energy (2017)

Characterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile TiO2 (110)

R. Jöhr, A. Hinaut, R. Pawlak, A. Sadeghi, S. Saha, S. Goedecker, B. Such, M. Szymonski, E. Meyer, and T. Glatzel, The Journal of Chemical Physics 143, 094202 (2015)

Chain-like structure elements in Ni40Ta60 metallic glasses observed by scanning tunneling microscopy

R. Pawlak, L. Malot, A. Sadeghi, S. Kawai, T. Glatzel, P. Reimann, S. Goedecker, H.-J. Güntherodt, E. Meyer, Scientific Reports 5, 13143 (2015)

Modelling of point defect complex formation and its application to H+ ion implanted silicon

N. Cherkashin, F.-X. Darras, P. Pochet, S. Reboh, N. Ratel-Ramond, A. Claverie, Acta Materialia 99, 187 (2015)

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

S. Alireza Ghasemi, Albert Hofstetter, Santanu Saha, and Stefan Goedecker, Phys. Rev. B 92, 045131 (2015)

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods

Laura E. Ratcliff, Luca Grisanti, Luigi Genovese, Thierry Deutsch, Tobias Neumann, Denis Danilov, Wolfgang Wenzel, David Beljonne, and Jérôme Cornil, J.Chem.Theory Comput. 11, 2077 (2015)


Low-density silicon allotropes for photovoltaic applications

Maximilian Amsler, Silvana Botti, Miguel A. L. Marques, Thomas J. Lenosky, and Stefan Goedecker, Physical Review B 92, 014101 (2015)


Cage-Like B41+ and B422+: New Chiral Members of the Borospherene Family

Qiang Chen, Su-Yan Zhang, Hui Bai, Wen-Juan Tian, Ting Gao, Hai-Ru Li, Chang-Qing Miao, Yue-Wen Mu, Hai-Gang Lu, Hua-Jin Zhai, and Si-Dian Li, Angewandte Chemie, 127, 8278 (2015)

Experimental and Theoretical Evidence of an Axially Chiral Borospherene

Qiang Chen, Wei-Li Li, Ya-Fan Zhao, Su-Yan Zhang, Han-Shi Hu, Hui Bai, Hai-Ru Li, Wen-Juan Tian, Hai-Gang Lu, Hua-Jin Zhai, Si-Dian Li, Jun Li, and Lai-Sheng Wang, ACS Nano, 9, 754 (2015)

Strain effects and intermixing at the Si surface: Importance of long-range elastic corrections in first-principles calculations

Laurent Karim Béland, Eduardo Machado-Charry, Pascal Pochet, Normand Mousseau, Physical Review B 90, 155302 (2014)


Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation

S. Alireza Ghasemi, Thomas J. Lenosky, Maximilian Amsler, Ali Sadeghi, Luigi Genovese, Stefan Goedecker, Physical Review B 90, 054117 (2014)


Isomerism and Structural Fluxionality in the Au26 and Au26– Nanoclusters

Bastian Schaefer, Rhitankar Pal, Navneet S. Khetrapal, Maximilian Amsler, Ali Sadeghi, Volker Blum, Xiao Cheng Zeng, Stefan Goedecker, and Lai-Sheng Wang

ACS Nano, 2014, 8 (7), pp 7413–7422

Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape

Sandip De, Bastian Schaefer, Ali Sadeghi, Michael Sicher, D. G. Kanhere, and Stefan Goedecker

Phys. Rev. Lett. 112, 083401 (2014)

Boron aggregation in the ground states of boron-carbon fullerenes

Stephan Mohr, Pascal Pochet, Maximilian Amsler, Bastian Schaefer, Ali Sadeghi, Luigi Genovese, and Stefan Goedecker Physical Review B 89, 041404(R) (2014)

The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters


S. De, A. Ghasemi, A. Willand, L. Genovese, D. Kanhere, S. Goedecker

J. Chem. Phys. 134, 124302 (2011)

Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon

B80 FC vs clusters.png

S. De, A. Willand, M. Amsler, P. Pochet, L. Genovese and G. Goedecker

Phys. Rev. Lett. 106, 225502 (2011)

Chemical Wiring and Soldering toward All-Molecule Electronic Circuitry

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Y. Okawa, S. K. Manda, C. Hut, Y. Tateyama, S. Goedecker, S. Tsukamoto, T. Hasegawa, J. K. Gimzewski, M. Aono

JACS 133, 8227 (2011)

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


P. Pochet, L. Genovese, S. De, G. Goedecker, D. Caliste, G. S. Alireza, K. Bao, and T. Deutsch

Phys. Rev. B 83, 081403(R) (2011)

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


P. Pochet, L. Genovese, D. Caliste, I. Rousseau, S. Goedecker,T. Deutsch

Physical Review B 82, 035431 (2010)

Adsorption of small NaCl clusters on surfaces of silicon nanostructures


M. Amsler, S. A. Ghasemi, S. Goedecker, A. Neelov, L. Genovese

Nanotechnology 20, p. 445301 (2009)

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