The research cluster’s mission is to perform world-class research on the properties of materials, working within the boundaries of solid state chemistry and condensed matter physics.
The Materials Computations Group (MatCom)‘s main research thrust is to perform Quantum Mechanics-based first-principles calculations to reveal materials’ electronic properties, predict materials’ physical properties, support and supplement experimental findings, and provide insights on materials / systems that cannot be probed by experiments.
The following research tools and areas are explored:
- First-principles calculations: DFT, Quantum Chemistry, Ab-initio molecular dynamics, transition state theory
- Experimental techniques: Optical spectroscopy techniques, ARPES/XPS techniques for band structure and DOS measurements, neutron scattering experiments, NMR measurements, etc.
- Theoretical works: New variants of exchange-correlation functionals, research on hybrid functionals (mixing of exchange and correlation terms), new models of pseudopotentials, beyond-DFT methods
- Atomistic simulations: Classical MD, kMC
Members:
- Dr. Marvin A. Albao
- Asst. Prof. Ellaine Rose A. Beronio
- Asst. Prof. John Symon C. Dizon
- Dr. Allan Abraham B. Padama
- Dr. Darwin B. Putungan
Topics include:
- First-principles calculations
- Energy conversion and storage
- Computational catalysis
- Low-dimensional materials
- Machine-learning for materials informatics
Research tools and areas:
- Electronic structure of materials and their properties
- Machine learning for materials informatics
- Materials discovery and electronic structure
- Surface properties and phenomena
- Energy conversion and storage
- Physics and chemistry of low dimensional materials
- Theoretical/experimental optical spectroscopy techniques
