I'm a material scientist and scientific software developer. I develop numerical algorithms and automated scientific software to understand the behavior of materials.
- Primary developer of CHEMONTO: CHEMONTO is a computational methodology based on a chemistry ontology. It automates the processing of reaction setup details and determines reaction pathways.
- Primary developer of LiCA: LiCA is a Iithium-ion cluster analysis software mostly written in python. It allows to analysis dynamics of Li-ions within solid electrolytes.
- Primary developer of AQHA : It is a python wrapped C++ based ab-initio High-throughput software. An objective of developing this code is to accelerate the discovery of ultra-high temperature materials. It will soon be available with a GPL license.
- A developer of AFLOW (Automatic FLOW for Materials Discovery) .
- Primary developer of kMC-Heteroepitaxy code: It is an Open-MPI implemented C-code and allows to study surface morphology of heteroepitaxially grown thin films.
Academic position and background
- Specially Appointed Assistant Professor, ICReDD [2022(8)-current]
- Research Associate, Basque Center for Applied Mathematics, Bilbao, Spain [2022(3)-2022(7)]
- Assistant Professor, Lovely Professional University, Phagwara, Punjab, India [2019-21]
- Postdoctoral Associate, Pratt School of Engineering, Duke University, NC, USA [2014-19]
- Ph.D, IIT-Kanpur, India [2006-14], [Thesis]
- M. Sc, IIT-Guwahati, India [2004-06]
Workshops: I organize national workshops on computational modeling. Link to one previous workshop can be found here (link).
Other Research Areas:
Other Research Areas:
- Developing Green's Function based methodologies to study defects and transport properties
- Developing efficient methodologies to solve quantum mechanical equations with wavelets
Publications
Adolfo E. Rosado-Miranda, Victor Posligua, Javier Fdez. Sanz, Antonio M. Márquez, Pinku Nath*, Jose J. Plata*
ACS Applied Materials & Interfaces, vol. 16(22), 2024, pp. 28590-28598
Thermodynamics of Solids Including Anharmonicity Through Quasiparticle Theory
Ernesto J. Blancas, Alvaro Lobato, Fernando Izquierdo-Ruiz, Antonio M. M´arquez, J. Manuel Recio, Pinku Nath, Jos´ e J. Plata, Alberto Otero-de-la-Roza
ChemRxiv, xx(xx), 2024, pp. xx
Julia Santana-Andreo, Antonio M. Márquez, Jose J. Plata, Ernesto J. Blancas, José-Luis González-Sánchez, Javier Fdez. Sanz, Pinku Nath*
ACS Applied Materials & Interfaces, vol. 16(4), 2024
In silico modelling of inorganic thermoelectric materials,
José J. Plata, Pinku Nath, Javier Fdez Sanz, Antonio M. Marquez
Comprehensive Inorganic Chemistry III, Elsevier, 2022
High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics
Pinku Nath, Jose J. Plata*, Julia Santana-Andreo, Ernesto J. Blancas, Antonio M. Márquez, and, Javier Fernández Sanz
ACS Appl. Mater. Interfaces, vol. 13(25), 2021, pp. 29843–29857
View all
Projects
Ultra High Temperature materials
Designing UHT materials for power plants, turbine engines, and aerospace industries.
Finite Element Method and continuum elasticity
Multiscale modeling: QM + Continuum Elasticity + Structural Mechanics
Courses
Solving various simple ODEs and, preliminary quantum mechanical problems, and basic statistics.
Introduction to artificial intelligence
Machine learning, Natural Language processing, algorithm design.
Introduction to group theory for chemists
Symmetry elements, operations, and their basic properties, point groups, reducible and irreducible represents, vibrational spectroscopy.
Introduction to Finite Element Method
Classification of differential operators, self-adjoint positive definite operators, weighted residual methods, the Rayleigh–Ritz method, solving ODEs using FEM.
