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Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster

Grant number: 17/26105-4
Support Opportunities:Multi-user Equipment Program
Duration: February 01, 2018 - January 31, 2025
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Alex Antonelli
Grantee:Alex Antonelli
Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:16/23891-6 - Computer modeling of condensed matter, AP.TEM
As informações de acesso ao Equipamento Multiusuário são de responsabilidade do Pesquisador responsável
EMU web page:
Type of equipment:Infraestrutura - Tecnologia da Informação - Computação paralela
Infraestrutura - Tecnologia da Informação - Workstations
Manufacturer: Versatus HPC
Model: Modelo não informado


Nowadays, Computer Simulations are much more than a simple auxiliary tool in Physics and have become a new and independent form of investigation and understanding of physical phenomena. We formed a group of experienced researchers, Prof. Maurice de Koning, Prof. Edison Zacarias da Silva, Prof. Alex Antonelli, of the Instituto de Física Gleb Wataghin of Unicamp, and Prof. Miguel San Miguel of the Instituto de Química of UNICAMP, who have been working actively in the use of Computer Simulations for the study of structural, electronic, dynamic and thermodynamic properties of complex and nanostructured materials. In our research we use various techniques that are the state of the art for these studies, from formulations of first principles that are based on the density functional theory (DFT), as well as molecular dynamics and also classical and quantum Monte Carlo methods. All these methods require increasing computational capacity. In the last 5 years, our research has been carried out using the computational cluster acquired through previous aid obtained from FAPESP, mainly the Thematic Project (Process No. 2010 / 16970-0), which we obtained in April 2011. This equipment is already outdated and several of its components are presenting faults that in the near future will represent a serious reduction of the computational power of the equipment, since several of these components are no longer manufactured and cannot be replaced. The main goal of this project is to acquire new computational cluster so that we can continue our research within a high level of international competitiveness. In addition, this request includes the replacement of personal computers, which are essential for the analysis of the results of Computer Simulations, as well as the dissemination of our results through scientific articles and participation in scientific conferences. (AU)

Articles published in Agência FAPESP Newsletter about the research grant:
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Scientific publications (12)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
DEZOTTI, YURI; BARRIONUEVO, MANOEL VICTOR FRUTUOSO; SILVA, INGRID FERNANDES; RIBEIRO, MARCOS ANTONIO; ANEZ, RAFAEL; STUMPF, HUMBERTO OSORIO; SAN-MIGUEL, MIGUEL ANGEL; BARROS, WDESON PEREIRA. Experimental and theoretical studies of a pyridylvinyl(benzoate) based coordination polymer structure. CrystEngComm, v. 23, n. 46, . (16/23891-6, 13/07296-2, 20/09280-0, 17/26105-4, 18/22770-6)
CHAVES, ANDERSON S.; ANTONELLI, ALEX; LARSON, DANIEL T.; KAXIRAS, EFTHIMIOS. Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation. Physical Review B, v. 102, n. 12, . (19/26088-8, 15/26434-2, 18/01274-0, 17/26105-4, 16/23891-6)
FACCIN, GIOVANI M.; PEREIRA, ZENNER S.; DA SILVA, E. Z.. How Crystallization Affects the Oriented Attachment of Silver Nanocrystals. Journal of Physical Chemistry C, v. 125, n. 12, p. 6812-6820, . (17/26105-4, 13/07296-2, 16/23891-6)
TEODORO, VINICIUS; GOUVEIA, AMANDA FERNANDES; MACHADO, THALES RAFAEL; TRENCH, ALINE BARRIOS; JACOMACI, NATALIA; ASSIS, MARCELO; MARQUES, GILMAR EUGENIO; TEODORO, MARCIO DALDIN; SAN-MIGUEL, MIGUEL ANGEL; ANDRES, JUAN; et al. Connecting morphology and photoluminescence emissions in beta-Ag2MoO4 microcrystals. CERAMICS INTERNATIONAL, v. 48, n. 3, p. 3740-3750, . (13/07296-2, 17/26105-4, 16/23891-6)
CHAVES, ANDERSON S.; LARSON, DANIEL T.; KAXIRAS, EFTHIMIOS; ANTONELLI, ALEX. Microscopic origin of the high thermoelectric figure of merit of n-doped SnSe. Physical Review B, v. 104, n. 11, . (19/26088-8, 16/23891-6, 17/26105-4, 13/08293-7, 15/26434-2, 10/16970-0)
DA SILVEIRA LACERDA, LUIS HENRIQUE; LONGO, ELSON; ANDRES, JUAN; SAN-MIGUEL, MIGUEL ANGEL. A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation. Journal of Solid State Chemistry, v. 305, . (16/23891-6, 17/26105-4, 20/03780-0, 13/07296-2)
ANEZ, RAFAEL; CABRAL, LUIS; DA SILVA, EDISON Z.; LONGO, ELSON; ANDRES, JUAN; SAN-MIGUEL, MIGUEL A.. Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight. COMPUTATIONAL MATERIALS SCIENCE, v. 197, . (18/22770-6, 16/23891-6, 17/26105-4, 13/07296-2)
CHAVES, ANDERSON S.; GONZALEZ-ROMERO, ROBERT LUIS; MELENDEZ, JUAN J.; ANTONELLI, ALEX. Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe. Physical Chemistry Chemical Physics, v. 23, n. 2, p. 900-913, . (15/26434-2, 16/23891-6, 17/26105-4, 13/08293-7, 19/26088-8, 10/16970-0)
LACERDA, LUIS HENRIQUE DA SILVEIRA; SAN-MIGUEL, MIGUEL ANGEL; DE LAZARO, SERGIO RICARDO. Surface and morphological studies of LiNbO3: p-type semiconductivity on stoichiometric surfaces. NEW JOURNAL OF CHEMISTRY, v. 45, n. 36, . (17/26105-4, 16/23891-6, 20/03780-0, 13/07296-2)
DA SILVEIRA LACERDA, LUIS HENRIQUE; SAN-MIGUEL, MIGUEL A.. DFT approaches unraveling the surface and morphological properties of MnMoO4. Applied Surface Science, v. 567, . (20/03780-0, 13/07296-2, 16/23891-6, 17/26105-4)
PARREIRAS, SOFIA O.; CABRAL, LUIS A.; LOURENCO, V, RODRIGO; COTTA, ALEXANDRE A. C.; SCHIO, PEDRO; CEZAR, JULIO C.; GASTELOIS, PEDRO L.; DA SILVA, EDISON Z.; MACEDO, WALDEMAR A. A.. Induced magnetization in Cu atoms at the Fe-Co/Cu3Au(001) interface: X-ray magnetic circular dichroism experiments and theoretical results. Applied Surface Science, v. 548, . (18/20729-9, 17/26105-4, 16/23891-6, 13/07296-2)
RIBEIRO, LARA K.; ASSIS, MARCELO; LIMA, LAIS R.; COELHO, DYOVANI; GONCALVES, MARIANA O.; PAIVA, ROBERT S.; MORAES, LEONARDO N.; ALMEIDA, LAUANA F.; LIPSKY, FELIPE; SAN-MIGUEL, MIGUEL A.; et al. Bioactive Ag3PO4/Polypropylene Composites for Inactivation of SARS-CoV-2 and Other Important Public Health Pathogens. Journal of Physical Chemistry B, v. 125, n. 38, p. 10866-10875, . (13/07296-2, 16/23891-6, 17/11986-5, 16/13423-5, 17/26105-4, 17/07711-0)

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