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Position:

Researcher

University of Turku, Finland                                                                                                        

Area of Research

I am a computational condensed matter physicist specializing in first-principles electronic structure calculations using Density Functional Theory (DFT), molecular dynamics, and data-driven modeling. My research focuses on developing predictive frameworks for understanding and designing functional materials by linking atomic-scale interactions to electronic, vibrational, and thermal properties.

My work spans inorganic bulk materials, organic–inorganic hybrids, and disordered systems such as cellulose-based materials. A major focus is on low-dimensional carbon nanostructures, where I have shown how nitrogen doping can strongly tune the electronic properties of carbon nanotubes, enabling controlled transitions between semiconducting and metallic behavior.

I have also investigated adsorption and reaction processes on doped nanostructures, providing atomistic insight into surface reactivity and charge redistribution. In addition, I study thermoelectric chalcogenides, semiconductors, and glassy materials, with emphasis on disorder, vibrational dynamics, and transport under extreme conditions.

Recently, I have been developing machine learning-based interatomic potentials trained on first-principles data (VASP), enabling accurate and scalable simulations for large-scale materials modeling. This work supports the broader goal of accelerating computational materials discovery through integration of DFT and machine learning.

Publications:

‪‪‪Divya Srivastava‬ - ‪Google Scholar‬ 

A couplet from Kabir das

“धीरे – धीरे रे मना, धीरे सब कुछ होय, माली सींचे सौ घड़ा, ऋतु आए फल होय।”