42 citations
- Banaras Hindu UniversityIN4 papers
- Korea Institute of Science and TechnologyKR4 papers
- Indian Institute of Science BangaloreIN3 papers
- Indian Institute of Technology BombayIN3 papers
- UGC DAE Consortium for Scientific ResearchIN2 papers
- Charles UniversityCZ1 paper
- Dresden High Magnetic Field LaboratoryDE1 paper
- Elettra-Sincrotrone Trieste S.C.p.A.IT1 paper
- Helmholtz-Zentrum Dresden-RossendorfDE1 paper
- Indian Institute of Technology GoaIN1 paper
- Indian Institute of Technology KharagpurIN1 paper
- Indian Institute of Technology MandiIN1 paper
3 papers · 1 filter
Chemical bonding in large systems using projected population analysis from real-space density functional theory calculations
Kartick Ramakrishnan, Sai Krishna Kishore Nori, Seung-Cheol Lee +3
We present an efficient and scalable computational approach for conducting projected population analysis from real-space finite-element (FE) based Kohn-Sham density functional theo…
Population Analysis with Wannier Orbitals
Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee +1
We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their intera…
PASTA: Python Algorithms for Searching Transition stAtes
Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee +1
Chemical reactions are often associated with an energy barrier along the reaction pathway which hinders the spontaneity of the reaction. Changing the energy barrier along the react…