Computational modeling of condensed matter: a multiscale approach

• Grant number: 10/16970-0
• Support Opportunities: Research Projects - Thematic Grants
• Start date: April 01, 2011
• End date: March 31, 2016
• 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
• Pesquisadores principais: Edison Zacarias da Silva ; Maurice de Koning
• Associated researchers: Caetano Rodrigues Miranda
• Associated research grant(s): 13/02032-7 - Theoretical study of nanostructures and complex materials, AV.EXT; 11/50613-3 - Computational nanoscience for energy materials: hydrigen storage and production and ethanol catalysis through metallic nanocalloys, AP.R
• Associated scholarship(s): 13/14065-7 - A First-Principles Study of Electronic, Structural, and Transport Properties of Clathrates for Thermoelectric Applications, BP.PD; 12/10288-9 - Processes in the atmosphere: ab initio study of the interaction between impurities and ice, BP.PD

Abstract

Currently, the Computer Simulations have become much more than a simple auxiliary tool in physics and became a new independent form of research and understanding of physical phenomena. We formed a group of researchers, Maurice de Koning, Edison Zacarias da Silva, Alex Antonelli (all at IFGW Unicamp) and Caetano Miranda at UFABC, who have been working actively in the use of Computer Simulations in the study of properties of structural, dynamic and thermodynamic of complex and nano-structured materials. Our group uses a varied palette of techniques of computer simulations methods ranging from first principles methods, molecular dynamics, which use a tight-binding formulation, methods of molecular dynamics and Monte Carlo, that uses effective potentials. The motivation of our research project proposal aims fundamentally the expansion of the computing power we have at the moment, since this is our tool of scientific investigation, which is analogous to the equipment of an experimental group. Due to the large number of users of these computer systems within our group, we submit a request to allow the continuity of the research in the next 4 years. Therefore, we are requesting funds to enable the expansion of an existing server, incrementing it with a fair amount of new high-performance processors for serial and parallel processing. Besides this major equipment, we also apply for support for personal equipment, which is also extremely important for the development of our research, such as workstations for scientific visualization, personal computers (desktops and notebooks), printers, and other peripherals. In addition to the request of computer equipment, we are also requesting funds to enable visits to scientific researchers for the continuity of our collaborations. (AU)

Scientific publications

(17)

(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)

SAN-MIGUEL, MIGUEL A.; DA SILVA, EDISON Z.; ZANNETTI, SONIA M.; CILENSE, MARIO; FABBRO, MARIA T.; GRACIA, LOURDES; ANDRES, JUAN; LONGO, ELSON. In situ growth of Ag nanoparticles on alpha-Ag2WO4 under electron irradiation: probing the physical principles. Nanotechnology, v. 27, n. 22, JUN 3 2016. (13/07296-2, 12/14468-1, 08/57872-1, 10/16970-0)

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, SEP 24 2021. (19/26088-8, 16/23891-6, 17/26105-4, 13/08293-7, 15/26434-2, 10/16970-0)

CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Nonequilibrium Free Energy Methods Applied to Magnetic Systems: The Degenerate Ising Model. Journal of Statistical Physics, v. 175, n. 5, p. 1006-1021, JUN 2019. (10/16970-0, 16/23891-6, 13/08293-7)

CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Stochastic sampling of the isothermal-isobaric ensemble: Phase diagram of crystalline solids from molecular dynamics simulation. Journal of Chemical Physics, v. 149, n. 6, AUG 14 2018. (16/23891-6, 10/16970-0)

GONZALEZ-ROMERO, ROBERT L.; MIRANDA, CAETANO R.; AVILA, MARCOS A.; ANTONELLI, ALEX. Hosting of La3+ guest ions in type-I Ge clathrates: A first-principles characterization for thermoelectric applications. COMPUTATIONAL MATERIALS SCIENCE, v. 122, p. 46-56, SEP 2016. (13/08293-7, 12/17562-9, 11/19924-2, 13/14065-7, 10/16970-0)

SAN-MIGUEL, MIGUEL A.; AMORIM, EDGARD P. M.; DA SILVA, E. Z.. NiAl(110) Surface as a Template for Growing Transition Metal Linear Atomic Chains: A DFT Investigation. Journal of Physical Chemistry C, v. 119, n. 5, p. 2456-2461, FEB 5 2015. (10/16970-0, 13/02032-7)

PEREIRA, WYLLAMANNEY DA SILVA; ANDRES, JUAN; GRACIA, LOURDES; SAN-MIGUEL, MIGUEL A.; DA SILVA, EDISON Z.; LONGO, ELSON; LONGO, VALERIA M.. Elucidating the real-time Ag nanoparticle growth on alpha-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights. Physical Chemistry Chemical Physics, v. 17, n. 7, p. 5352-5359, 2015. (10/16970-0, 13/02032-7, 12/14468-1, 13/07296-2)

NASCIMENTO, A. P. F.; SAN-MIGUEL, MIGUEL A.; DA SILVA, E. Z.. Unveiling the origin of oxygen atomic impurities in Au nanowires. Physical Review B, v. 89, n. 8, FEB 20 2014. (10/16970-0)

ALVAREZ-DONADO, RENE; CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Revisiting the fragile-to-strong crossover in metallic glass-forming liquids: Application to CuxZrxAl100-2x alloy. PHYSICAL REVIEW MATERIALS, v. 3, n. 8, AUG 1 2019. (10/16970-0, 16/23891-6, 13/08293-7)

ALVAREZ-DONADO, REND; ANTONELLI, ALEX. Splitting up entropy into vibrational and configurational contributions in bulk metallic glasses: A thermodynamic approach. PHYSICAL REVIEW RESEARCH, v. 2, n. 1, FEB 25 2020. (13/08293-7, 16/23891-6, 10/16970-0)

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, JAN 14 2021. (15/26434-2, 16/23891-6, 17/26105-4, 13/08293-7, 19/26088-8, 10/16970-0)

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., 2022-05-06. (13/08293-7, 15/26434-2, 17/26105-4, 10/16970-0, 16/23891-6, 19/26088-8)

OEIRAS, R. Y.; DA SILVA, E. Z.. Bond length and electric current oscillation of long linear carbon chains: Density functional theory, MpB model, and quantum spin transport studies. Journal of Chemical Physics, v. 140, n. 13, APR 7 2014. (10/16970-0)

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., 2023-06-21. (19/26088-8, 10/16970-0, 17/26105-4, 13/08293-7, 16/23891-6, 15/26434-2)

NASCIMENTO, A. P. F.; SAN-MIGUEL, MIGUEL A.; DA SILVA, E. Z.. Unveiling the origin of oxygen atomic impurities in Au nanowires. PHYSICAL REVIEW B, v. 89, n. 8, p. 6-pg., 2014-02-20. (10/16970-0)

CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS. COMPUTATIONAL MATERIALS SCIENCE, v. 207, p. 10-pg., 2022-05-01. (13/08293-7, 15/26434-2, 17/26105-4, 10/16970-0, 16/23891-6, 19/26088-8, 21/03224-3)

SAN-MIGUEL, MIGUEL A.; DA SILVA, EDISON Z.; ZANNETTI, SONIA M.; CILENSE, MARIO; FABBRO, MARIA T.; GRACIA, LOURDES; ANDRES, JUAN; LONGO, ELSON. In situ growth of Ag nanoparticles on alpha-Ag2WO4 under electron irradiation: probing the physical principles. Nanotechnology, v. 27, n. 22, p. 9-pg., 2016-06-03. (08/57872-1, 10/16970-0, 13/07296-2, 12/14468-1)