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Computer modeling of condensed matter

Grant number: 16/23891-6
Support type:Research Projects - Thematic Grants
Duration: October 01, 2017 - September 30, 2022
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Alex Antonelli
Grantee:Alex Antonelli
Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas, SP, Brazil
Co-Principal Investigators:Edison Zacarias da Silva ; Maurice de Koning ; Miguel Angel San Miguel Barrera
Associated grant(s):17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster, AP.EMU


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 This equipment is already outdated and several of its components are presenting faults that in the near future will represent a serious reduction of the computational power of the equipment,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

Scientific publications
(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)
FRANCO PINHEIRO MOREIRA, PEDRO AUGUSTO; DE AGUIAR VEIGA, ROBERTO GOMES; RIBEIRO, INGRID DE ALMEIDA; FREITAS, RODRIGO; HELFFERICH, JULIAN; DE KONING, MAURICE. Anomalous diffusion of water molecules at grain boundaries in ice I-h. Physical Chemistry Chemical Physics, v. 20, n. 20, p. 13944-13951, MAY 28 2018. Web of Science Citations: 0.

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