Prof. Manoj Kumar Harbola

FB-476, Department of Physics

Indian Institute of Technology

Kanpur-208016, India

Email : mkh@iitk.ac.in

### Research

### Relevant Books

FB-476, Department of Physics

Indian Institute of Technology

Kanpur-208016, India

Email : mkh@iitk.ac.in

Our group is involved in exploring fundamental aspects of density-functional theory, which is the most widely used theroy of electronic structure of materials.

I am also interested in exploring new and different ways of teaching physics at all levels and look for ways of making learning of physics exciting without sacrificing its rigour.

- Density-Functional Theory of Atoms and Molecules by Parr and Yang
- Density Functional Theory: An Approach to the Quantum Many-Body Problem by Dreizler and Gross
- Quantal density functional theory (Volumes 1 and 2) by Viraht Sahni
- Density functional theory: An advanced course by Engel and Dreizler
- Time-Dependent Density-Functional Theory: Concepts and Applications by Carsten A. Ullrich
- Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory by Attila Szabo, Neil S. Ostlund

- Electrochemical Fencing of Cr(VI) from Industrial Wastes to Mitigate Ground Water Contamination

N. Shukla, M.K. Harbola, K. Sanjay, R. Shekhar, Trans. Indian Inst. Met.**70**, 511 (2017). - Study of adiabatic connection in density functional theory with an accurate wavefunction for two-electron spherical systems

Rabeet Singh and Manoj K. Harbola, Int. J. Quantum Chem.**117**, e25344(2017). - Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errros

Prasant Singh, Manoj K. Harbola and Duane D. Johnson, J. Phys. : Condens. Matter,**29**, 424001 (2017). - A study of acccurate exchange-correlation functionals through adiabatic connection

Rabeet Singh and Manoj K. Harbola, J. Chem. Phys.**147**, 144105 (2017). -
**Solving the Schrodinger equation directly for a particle in one-dimensional pericdic potentials**

Manoj K. Harbola, arXiv. (2013).