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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:https://sites.ifi.unicamp.br/lamult?s=cluster+computacional+de+alto+desempenho+ccad&search_404=1
Type of equipment:Infraestrutura - Tecnologia da Informação - Computação paralela
Infraestrutura - Tecnologia da Informação - Workstations
Manufacturer: Versatus HPC
Model: Modelo não informado

Abstract

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 This equipment is already outdated and several of its components are presenting faults that in the near future will represent a serious reduction of the computational power of the equipment,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)

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Scientific publications (31)
(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)
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)
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)
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)
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)
GOUVEIA, A. F.; ROCA, R. A.; MACEDO, N. G.; CAVALCANTE, L. S.; LONGO, E.; SAN-MIGUEL, M. A.; ALTOMARE, A.; DA SILVA, G. S.; ANDRES, J.. Ag2WO4 as a multifunctional material: Fundamentals and progress of an extraordinarily versatile semiconductor. JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, v. 21, p. 29-pg., . (19/01732-1, 16/23891-6, 17/26105-4, 13/07296-2, 17/19548-7)
TEIXEIRA, GUILHERMINA FERREIRA; SELEGHINI, HEITOR SECCO; BASTOS, WAGNER BENICIO; JACOMACI, NATALIA; STOJADINOVIC, BOJAN; DOHCEVIC-MITROVIC, ZORANA; COLMATI, FLAVIO; SAN-MIGUEL, MIGUEL ANGEL; LONGO, ELSON; ZAGHETE, MARIA APARECIDA. On the coexistence of ferroelectric and antiferroelectric polymorphs in NaNbO3 fibers at room temperature. JOURNAL OF MATERIALS CHEMISTRY C, v. 11, n. 16, p. 10-pg., . (16/23891-6, 13/07296-2, 17/10819-8, 17/26105-4)
FERNANDES GOUVEIA, AMANDA; ASSIS, MARCELO; RIBEIRO, LARA KELLY; BRANDAO LIMA, ALINE ESTEFANY; GOMES, EDUARDO DE OLIVEIRA; SOUZA, DANIELE; GALVAO, YARA GOBATO; VIANA ROSA, IEDA LUCIA; DA LUZ, GERALDO EDUARDO; GUILLAMON, EVA; et al. Photoluminescence emissions of Ca1_xWO4:xEu3+: Bridging between experiment and DFT calculations. JOURNAL OF RARE EARTHS, v. 40, n. 10, p. 8-pg., . (17/26105-4, 16/23891-6, 13/07296-2, 19/01732-1)
BUENO, O. V. M.; SAN-MIGUEL, M. A.; DA SILVA, E. Z.. Ethanol Oxidation Reaction Mechanism on Gold Nanowires from Density Functional Theory. ChemPhysChem, v. N/A, p. 11-pg., . (17/26105-4, 16/23891-6, 13/07296-2, 20/11815-9)
CABRAL, L.; MACEDO, W. A. A.; DA SILVA, E. Z.. Evolution of the Fe-Co magnetism and magnetic proximity effects in alternate Fe/Co monolayers on nonmagnetic Cu3Au(001). PHYSICAL REVIEW B, v. 106, n. 21, p. 12-pg., . (17/26105-4, 16/23891-6, 13/07296-2, 18/20729-9)
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, p. 6-pg., . (19/26088-8, 18/01274-0, 17/26105-4, 16/23891-6, 15/26434-2)
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)
SOFFIATI, GABRIELA; YUKUHIRO, VICTOR Y.; RAJU, SWATHI P.; DE SOUZA, MATHEUS B. C.; MARQUEZINI, LEONARDO; DA SILVA, EDISON Z.; FERNANDEZ, PABLO S.; SAN-MIGUEL, MIGUEL A.. Electro-Oxidation of Polyols on Bi-Modified Pt in Acidic Media (HCl (TM) O-4). Understanding Activity and Selectivity Trends. CHEMCATCHEM, v. N/A, p. 13-pg., . (17/11986-5, 17/26105-4, 16/23891-6, 20/04431-0, 13/07296-2, 16/01365-0)
ANDRADE, ALANA O. C.; LACERDAB, LUIS HENRIQUE DA SILVEIRA; LAGE, M. M.; SHARMA, SURENDER K.; DA COSTA, M. E. H. MAIA; ALVES, ODIVALDO C.; SANTOS, EVELYN C. S.; DOS SANTOS, C. C.; DE MENEZES, A. S.; SAN-MIGUEL, MIGUEL ANGEL; et al. Enhanced photocatalytic activity of BiOBr/ZnWO4 heterojunction: A combined experimental and DFT-based theoretical approach. Optical Materials, v. 138, p. 11-pg., . (16/23891-6, 17/26105-4, 13/07296-2, 20/03780-0)
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)
CHAVES, ANDERSON S.; LARSON, DANIEL T.; KAXIRAS, EFTHIMIOS; ANTONELLI, ALEX. Out-of-plane thermoelectric performance for p-doped GeSe. PHYSICAL REVIEW B, v. 105, n. 20, p. 10-pg., . (13/08293-7, 15/26434-2, 17/26105-4, 10/16970-0, 16/23891-6, 19/26088-8)
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)
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)
VAZ, ISABELA C. F.; MACCHI, CARLOS EUGENIO; SOMOZA, ALBERTO; ROCHA, LEANDRO S. R.; LONGO, ELSON; CABRAL, LUIS; DA SILVA, EDISON Z.; SIMOES, ALEXANDRE ZIRPOLI; ZONTA, GIULIA; MALAGU, CESARE; et al. Electrical transport mechanisms of Neodymium-doped rare-earth semiconductors. JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, v. 33, n. 15, p. 18-pg., . (18/20729-9, 17/26105-4, 16/23891-6, 13/07296-2, 18/20590-0)
BUENO, O. M. VARGAS MACHUCA; SAN-MIGUEL, M. A.; BERTRAN, C. A.; DA SILVA, E. ZACARIAS; LOPES, J. H.. Unveiling the mechanism of the triethyl phosphate hydrolysis reaction in the synthesis of the sol-gel-derived 58S bioactive glass. MATERIALS TODAY CHEMISTRY, v. 24, p. 12-pg., . (17/26105-4, 10/05394-9, 20/11815-9, 16/23891-6, 13/07296-2)
CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS. COMPUTATIONAL MATERIALS SCIENCE, v. 207, p. 10-pg., . (13/08293-7, 15/26434-2, 17/26105-4, 10/16970-0, 16/23891-6, 19/26088-8, 21/03224-3)
DE LAZARO, SERGIO RICARDO; ROSA, GUILHERME BONIFACIO; PONTES RIBEIRO, RENAN AUGUSTO; DA SILVEIRA LACERDA, LUIS HENRIQUE; DE OLIVEIRA, MARISA CARVALHO; LONGO, ELSON. Hybrid exchange-correlation functionals for van der Waals TiSe2 material: Parametrization versus a posteriori D3 dispersion corrections. COMPUTATIONAL MATERIALS SCIENCE, v. 214, p. 6-pg., . (20/03780-0, 21/01651-1, 13/07296-2, 16/23891-6, 17/26105-4)
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)
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)
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)
DA SILVEIRA LACERDA, LUIS HENRIQUE; SAN-MIGUEL, MIGUEL ANGEL. Unraveling the MnMnO4 polymorphism: a comprehensive DFT investigation of alpha, beta, and omega phases. Journal of Materials Science, v. 57, n. 22, p. 18-pg., . (17/26105-4, 16/23891-6, 13/07296-2, 20/03780-0)
PEREIRA, ZENNER S.; FACCIN, GIOVANI M.; DA SILVA, E. Z.. Strain-induced multigap superconductivity in electrene Mo2N: a first principles study. NANOSCALE, v. 14, n. 24, p. 8-pg., . (17/26105-4, 16/23891-6)
DA SILVA, KALINE NASCIMENTO; SOFFIATI, GABRIELA; DA SILVA, EDISON Z.; SAN-MIGUEL, MIGUEL ANGEL; SITTA, ELTON. Using the site-knockout strategy to understand the low activity of the nitrate electro-reduction reaction on Pt(111). NEW JOURNAL OF CHEMISTRY, v. 46, n. 25, p. 7-pg., . (17/26105-4, 13/07296-2, 16/23891-6, 17/11986-5)
CHAVES, ANDERSON S.; PIZZOCHERO, MICHELE; LARSON, DANIEL T.; ANTONELLI, ALEX; KAXIRAS, EFTHIMIOS. Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics. JOURNAL OF COMPUTATIONAL ELECTRONICS, v. N/A, p. 29-pg., . (19/26088-8, 10/16970-0, 17/26105-4, 13/08293-7, 16/23891-6, 15/26434-2)
PEREIRA, ZENNER S.; FACCIN, GIOVANI M.; DA SILVA, EDISON Z.. Predicted Superconductivity in the Electride Li5C. Journal of Physical Chemistry C, v. 125, n. 16, p. 8-pg., . (16/23891-6, 13/07296-2, 17/26105-4)

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Filed patent(s) as a result of this research project

COMPÓSITOS DE POLIOLEFINAS E SEMICONDUTORES À BASE DE PRATA COM ALTA ATIVIDADE BIOCIDA BR1020210212632 - Fundação Universidade Federal de São Carlos (UFSCar) ; Universidade Estadual Paulista Júlio de Mesquita Filho (Unesp) ; Universitat Jaume I (Espanha) . LARA KELLY RIBEIRO DA SILVA (UFSCar) ; LAIS RONCALHO LIMA (UFSCar) ; MARCELO DE ASSIS (UFSCar) ; MARIANA OTTAIANO GONÇALVES (UFSCar) ; CRISTINA PAIVA DE SOUSA (UFSCar) ; DYOVANI COELHO (UFSCar) ; LUCIA HELENA MASCARO (UFSCar) ; ELSON LONGO DA SILVA (UFSCar) ; JUAN MANOEL ANDRÉS BORT (Jaime I) ; IEDA LUCIA VIANA ROSA (UFSCar) ; ROBERT DA SILVA PAIVA (UFSCar) ; SANDRA ANDREA CRUZ (UFSCar) ; LEONARDO NAZARIO DE MORAES (UNESP) ; LUANA FOGAÇA DE ALMEIDA (UNESP) e REJANE MARIA TOMMASINI GROTTO (UNESP). - October 2021, 22