In our research, we utilize Gaussian 16 for the characterization of molecular structures and for determining various physical and chemical properties. Gaussian 16 allows us to perform in-depth analyses of molecular systems, providing key insights into reaction mechanisms, thermodynamic properties, and stability. Additionally, it is instrumental in calculating optical and electronic properties, such as UV-Vis spectra, HOMO-LUMO energies, and dipole moments, which are crucial for understanding molecular behavior in different environments. Its wide-ranging capabilities help us explore reactivity patterns, transition states, and energy profiles for chemical reactions.

Link for Gaussian: https://gaussian.com/

For material modeling, we employ Quantum ESPRESSO, which is especially suited for periodic systems. It enables us to conduct band structure calculations, essential for understanding the electronic properties of materials. Furthermore, Quantum ESPRESSO facilitates the exploration of optical and magnetic properties, making it an ideal tool for studying semiconductors, metals, and magnetic materials. Its efficient use of plane-wave basis sets and pseudopotentials allows for accurate simulations of complex materials, including their electronic interactions, surface properties, and bulk characteristics. Together, Gaussian 16 and Quantum ESPRESSO provide a robust computational framework for our molecular and material modeling studies.

Link for QuantumESPRESSO: https://www.quantum-espresso.org/

In the past, I have utilized SIESTA and TranSIESTA for electronic structure and magnetic property calculations, as well as for investigating the effects of doping and electronic transport through barriers. Specifically, these tools were employed in studies involving magnetic tunnel junctions (MTJs), where I analyzed electronic transport mechanisms across barriers. SIESTA’s efficiency with localized basis sets and TranSIESTA’s capability to simulate transport properties in nanostructures made them ideal for exploring the quantum transport and magnetic behavior of materials, providing valuable insights into tunneling phenomena in MTJ systems.

Link for SIESTA: https://siesta-project.org/siesta/About/overview.html