Items where Author is "Genovese, Luigi"

2020

Ratcliff, Laura E. and Dawson, William and Fisicaro, Giuseppe and Caliste, Damien and Mohr, Stephan and Degomme, Augustin and Videau, Brice and Cristiglio, Viviana and Stella, Martina and D'Alessandro, Marco and Goedecker, Stefan and Nakajima, Takahito and Deutsch, Thierry and Genovese, Luigi. (2020) Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations. Journal of Chemical Physics, 152 (19). p. 194110.

Fisicaro, Giuseppe and Filice, Simona and Scalese, Silvia and Compagnini, Giuseppe and Reitano, Riccardo and Genovese, Luigi and Goedecker, Stefan and Deretzis, Ioannis and La Magna, Antonino. (2020) Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces. Journal of Physical Chemistry C, 124 (4). pp. 2406-2419.

2019

Puglisi, Rosaria A. and Caccamo, Sebastiano and Bongiorno, Corrado and Fisicaro, Giuseppe and Genovese, Luigi and Goedecker, Stefan and Mannino, Giovanni and La Magna, Antonino. (2019) Direct observation of single organic molecules grafted on the surface of a silicon nanowire. Scientific reports, 9. p. 5647.

2018

Ratcliff, Laura E. and Degomme, A. and Flores-Livas, Jose A. and Goedecker, Stefan and Genovese, Luigi. (2018) Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers. JOURNAL OF PHYSICS-CONDENSED MATTER, 30 (9). 095901.

De, Deb Sankar and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2018) Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C-60. Physical Review A, 97 (6). 063401.

De, Deb Sankar and Flores-Livas, Jose A. and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2018) Stable structures of exohedrally decorated C60-fullerenes. Carbon, 129. pp. 847-853.

2017

Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2017) Metastable exohedrally decorated Borospherene B-40. Scientific Reports, 7. p. 7618.

Fisicaro, Giuseppe and Genovese, Luigi and Andreussi, Oliviero and Mandal, Sagarmoy and Nair, Nisanth N. and Marzari, Nicola and Goedecker, Stefan. (2017) Soft-Sphere Continuum Solvation in Electronic-Structure Calculations. Journal of Chemical Theory and Computation, 13 (8). pp. 3829-3845.

Fisicaro, Giuseppe and Sicher, Michael and Amsler, Maximilian and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2017) Surface reconstruction of fluorites in vacuum and aqueous environment. Physical Review Materials, 1 (3). 033609.

2016

Lejaeghere, Kurt and Bihlmayer, Gustav and Bjoerkman, Torbjoern and Blaha, Peter and Bluegel, Stefan and Blum, Volker and Caliste, Damien and Castelli, Ivano E. and Clark, Stewart J. and Dal Corso, Andrea and de Gironcoli, Stefano and Deutsch, Thierry and Dewhurst, John Kay and Di Marco, Igor and Draxl, Claudia and Dulak, Marcin and Eriksson, Olle and Flores-Livas, Jose A. and Garrity, Kevin F. and Genovese, Luigi and Giannozzi, Paolo and Giantomassi, Matteo and Goedecker, Stefan and Gonze, Xavier and Granaes, Oscar and Gross, E. K. U. and Gulans, Andris and Gygi, Francois and Hamann, D. R. and Hasnip, Phil J. and Holzwarth, N. A. W. and Iusan, Diana and Jochym, Dominik B. and Jollet, Francois and Jones, Daniel and Kresse, Georg and Koepernik, Klaus and Kuecuekbenli, Emine and Kvashnin, Yaroslav O. and Locht, Inka L. M. and Lubeck, Sven and Marsman, Martijn and Marzari, Nicola and Nitzsche, Ulrike and Nordstrom, Lars and Ozaki, Taisuke and Paulatto, Lorenzo and Pickard, Chris J. and Poelmans, Ward and Probert, Matt I. J. and Refson, Keith and Richter, Manuel and Rignanese, Gian-Marco and Saha, Santanu and Scheffler, Matthias and Schlipf, Martin and Schwarz, Karlheinz and Sharma, Sangeeta and Tavazza, Francesca and Thunstroem, Patrik and Tkatchenko, Alexandre and Torrent, Marc and Vanderbilt, David and van Setten, Michiel J. and Van Speybroeck, Veronique and Wills, John M. and Yates, Jonathan R. and Zhang, Guo-Xu and Cottenier, Stefaan. (2016) Reproducibility in density functional theory calculations of solids. Science, 351 (6280). pp. 1415-U81.

2015

Mohr, Stephan and Ratcliff, Laura E. and Genovese, Luigi and Caliste, Damien and Boulanger, Paul and Goedecker, Stefan and Deutsch, Thierry. (2015) Accurate and efficient linear scaling DFT calculations with universal applicability. Physical Chemistry Chemical Physics, 17 (47). pp. 31360-31370.

2014

Mohr, Stephan and Pochet, Pascal and Amsler, Maximilian and Schaefer, Bastian and Sadeghi, Ali and Genovese, Luigi and Goedecker, Stefan. (2014) Boron aggregation in the ground states of boron-carbon fullerenes. Physical Review B, 89 (4). 041404.

Mohr, Stephan and Ratcliff, Laura E. and Boulanger, Paul and Genovese, Luigi and Caliste, Damien and Deutsch, Thierry and Goedecker, Stefan. (2014) Daubechies wavelets for linear scaling density functional theory. Journal of Chemical Physics, 140 (20). p. 204110.

Ghasemi, S. Alireza and Lenosky, Thomas J. and Amsler, Maximilian and Sadeghi, Ali and Genovese, Luigi and Goedecker, Stefan. (2014) Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation. Physical review B: Condensed matter and materials physics, 90 (5). 054117.

2013

Dugan, Nazim and Genovese, Luigi and Goedecker, Stefan. (2013) A customized 3D GPU Poisson solver for free boundary conditions. Computer physics communications, 184 (8). pp. 1815-1820.

Willand, Alex and Kvashnin, Yaroslav O. and Genovese, Luigi and Vázquez-Mayagoitia, Álvaro and Deb, Arpan Krishna and Sadeghi, Ali and Deutsch, Thierry and Goedecker, Stefan. (2013) Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations. Journal of Chemical Physics, 138 (10). p. 104109.

2012

Alam, Sadaf R. and Fourestey, Gilles and Videau, Brice and Genovese, Luigi and Goedecker, Stefan and Dugan, Nazim. (2012) Overlapping Computations with Communications and I/O Explicitly Using OpenMP Based Heterogeneous Threading Models. In: OpenMP in a Heterogeneous World. Berlin, pp. 267-270.

2011

Genovese, Luigi and Videau, Brice and Ospici, Matthieu and Deutsch, Thierry and Goedecker, Stefan and Méhaut, Jean-François. (2011) Daubechies wavelets for high performance electronic structure calculations: The BigDFT project. Comptes Rendus Mécanique, 339 (2-3). pp. 149-164.

De, Sandip and Willand, Alexander and Amsler, Maximilian and Pochet, Pascal and Genovese, Luigi and Goedecker, Stefan. (2011) Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon. Physical Review Letters, 106 (22). p. 225502.

Pochet, Pascal and Genovese, Luigi and De, Sandip and Goedecker, Stefan and Caliste, Damien and Ghasemi, S. Alireza and Bao, Kuo and Deutsch, Thierry. (2011) Low-energy boron fullerenes: Role of disorder and potential synthesis pathways. PHYSICAL REVIEW B, 83 (8). 081403.

De, Sandip and Ghasemi, S. Alireza and Willand, Alexander and Genovese, Luigi and Kanhere, Dilip and Goedecker, Stefan. (2011) The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters. Journal of Chemical Physics, 134 (12). p. 124302.

2010

Ghasemi, S. Alireza and Amsler, Maximilian and Hennig, Richard G. and Roy, Shantanu and Goedecker, Stefan and Lenosky, Thomas J. and Umrigar, C. J. and Genovese, Luigi and Morishita, Tetsuya and Nishio, Kengo. (2010) Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods. Physical Review B, Vol. 81, H. 21 , 214107.

Pochet, Pascal and Genovese, Luigi and Caliste, Damien and Rousseau, Ian and Goedecker, Stefan and Deutsch, Thierry. (2010) First-principles prediction of stable SiC cage structures and their synthesis pathways. Physical Review B, Vol. 82, H. 3 , 035431.

Willand, Alex and Gramzow, Matthias and Ghasemi, S. Alireza and Genovese, Luigi and Deutsch, Thierry and Reuter, Karsten and Goedecker, Stefan. (2010) Structural metastability of endohedral silicon fullerenes. Physical Review B, Vol. 81, H. 20 , 201405.

2009

Amsler, Maximilian and Ghasemi, S. Alireza and Goedecker, Stefan and Neelov, Alexey and Genovese, Luigi. (2009) Adsorption of small NaCl clusters on surfaces of silicon nanostructures. Nanotechnology, Vol. 20, H. 44 , 445301, 6 S..

Genovese, Luigi and Ospici, Matthieu and Deutsch, Thierry and Mehaut, Jean-Francois and Neelov, Alexey and Goedecker, Stefan. (2009) Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures. Journal of Chemical Physics, 131 (3). 034103.

2008

Genovese, Luigi and Neelov, Alexey and Goedecker, Stefan and Deutsch, Thierry and Ghasemi, Seyed Alireza and Willand, Alexander and Caliste, Damien and Zilberberg, Oded and Rayson, Mark and Bergman, Anders and Schneider, Reinhold. (2008) Daubechies wavelets as a basis set for density functional pseudopotential calculations. Journal of Chemical Physics, 129 (1). 014109.

2007

Genovese, Luigi and Deutsch, Thierry and Goedecker, Stefan. (2007) Efficient accurate three-dimensional Poisson solver for surface problems. Journal of Chemical Physics, 127 (5). 054704.

2006

Genovese, Luigi and Deutsch, Thierry and Neelov, Alexey and Goedecker, Stefan and Beylkin, Gregory. (2006) Efficient solution of Poisson's equation with free boundary conditions. Journal of Chemical Physics, 125 (7). 074105.