Manoj K. Harbola
Prof. Manoj Kumar Harbola

FB-476, Department of Physics
Indian Institute of Technology
Kanpur-208016, India
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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.

Relevant Books

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

Recent Works

  1. 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).
  2. 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).
  3. 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).
  4. A study of acccurate exchange-correlation functionals through adiabatic connection
    Rabeet Singh and Manoj K. Harbola, J. Chem. Phys. 147, 144105 (2017).
  5. Solving the Schrodinger equation directly for a particle in one-dimensional pericdic potentials
    Manoj K. Harbola, arXiv. (2013).

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