People >> Faculty >> Prof.ALOK SHUKLA



Phone(office) :   (91)-(22)-25767576 

Fax:    (91)-(22)-25767552



Picture taken on April  5, 2007 while on a family trip to Grand Canyon, Arizona                                                 

 Academic Qualifications
  • B.Sc., Kanpur University, Kanpur, India (1981)
  • M.Sc. (Physics), Indian Institute of Technology, Kanpur, India (1984)
  • M.S. (Physics), University of Washington, Seattle, Washington U.S.A. (1987)
  • Ph.D. (Physics), Utah State University, Logan, Utah, U.S.A.  (1991).
 Previous Appointments (Reverse Chronology)

Assistant Professor
Physics Department, IIT, Bombay
(Nov 1, 1999 - March 21, 2003)

ERATO Fellow
Cooperative Excitation Project (JST) and
Department of Physics/Optical Sciences Center
University of Arizona
Tucson, AZ, USA
(Nov 1998 - Oct 1999)

Vistiting Scientist
Max-Planck-Institut für Physik Komplexer Systeme Stuttgart and Dresden, Germany
(June 1995 - Oct 1998)

Indian Institute of Astrophysics
Bangalore, India
(Oct 1993 - May 1995)

Postdoctoral Fellow, U.S. Department of Energy
Idaho National Engineering Laboratory
Idaho Falls, Idaho, USA
(June 1991- Aug 1993)

Teaching Assistant
Physics Department
Utah State University, Logan, Utah
USA (1990-1991)

Teaching and Research Assistant
Physics Department
University of Washington, Seattle
USA (1986-1989)

 Awards and Honors

NSF Predoctoral Fellowship
Institute for Theoretical Atomic and Molecular Physics
at the Harvard Smithsonian Center for Astrophysics
Cambridge, MA, USA
June-Sept 1990

Graduate Research Fellowship
College of Science
Utah State University
Logan, Utah, USA (1990-91)

Referee for Physical Review Letters
and Physical Review B
(Since 1999)

 Research  Visits

  1. Max-Planck Institute, Dresden, Germany, May --- July 2001
  2. Max-Planck Institute,  Dresden, Germany,  Dec 2006.
  3. Physics  Department, University of Arizona, Tucson, Az, USA, Feb -- Aug 2007 (on sabbatical leave from IIT Bombay)
  4. Max-Planck Institute, Dresden, Germany, Sep --- Dec 2007 (on sabbatical leave from IIT Bombay).

 Research  Interests

I am a theoretical condensed-matter physicist, with present research interests predominantly in the area of electronic structure of solids, polymers, and clusters. A brief description of the topics follows:

I am interested in developing wave-function-based ab initio methods for the electronic structure calculations on insulators, and, later on, hopefully, for metals. This methodology views solids as r-space objects, and, therefore, goes against the prevailing k-space based orthodoxy. Thus Wannier functions (as against the Bloch functions), are used as single particle orbitals in this description, and one uses the ``configuration interaction'' philosophy to describe the many-body effects. Ab initio many-body calculations on the ground-state of bulk LiH have been performed using this methodology. At the Hartree-Fock leval, a variety of ground state properties, of a number of solids, have been computed using this approach. The eventual aim, of course, is to perform correlated quasiparticle band structure calculations on crystals such as diamond and silicon.

I am also interested in the electronic structure of conjugated polymers and other quasi one-dimensional materials, as it relates to their linear and nonlinear optical properties. Photoluminescent conjugated polymers such as PPVs offer great potential in the next generation of optoelectronic devices. In addition, the quest for those polymers is on, which may possibly emit in the infrared. Calculations have been performed to evaluate the linear and nonlinear spectra of polymers such as PDPA, PAPA, PPV, and PPP.  Additionally, inorganic quasi-one-dimensional material Sr2CuO3 has also been studied.

Recently, I became interested  in calculating the electronic properties of metal and semiconductor clusters. Early calculations were done using an ab initio approach with collaborators  in the Technical University, Dresden (Germany). These calculations dealt with the static dipole polarizabilities of one-dimensional structures made up of carbon and boron atoms.  However, in future, I plan to investigate more complicated structures using various semi-empirical model Hamiltonians. Work along these directions has just begun with a Ph. D. student of mine.

Finally, I would like to mention the beginning of my interest in the problems related to the dilute atomic gases (both Bosonic and Fermionic) in magneto-optic traps. Recently, with a B.Tech student (Rakesh P. Tiwari), I developed a code for solving the Gross-Pitaevskii equation for Bosonic atoms. With an M.Sc. student (Hridis K. Pal) the approach was extended to Fermionic atoms as well. Now several studies investigating various properties of such systems are planned for the future.

Recent Publications

  1. "A Fortran 90 program to solve Hartree-Fock equations for interacting spin-1/2 Fermions confined in harmonic potentials," H. K. Pal and A. Shukla,  Comp. Phys. Commun. 179, 267 (2008).

  2. Ab initio Wannier-function-based correlated  calculations of Born effective charges of  crystalline  Li2O and LiCl," P. Sony and A. Shukla, Phys. Rev B 77, 075130 (2008).
  3. Large-scale correlated calculations of linear optical absorption and low-lying excited states of polyacenes: Pariser-Parr-Pople Hamiltonian", P. Sony and A. Shukla, Phys. Rev. B 75, 155208 (2007).
  4. Kinetically-balanced Gaussian Basis Set Approach to Relativistic Compton Profiles of Atoms, P. Jaiswal and A. Shukla,  Phys. Rev. A 75, 022504 (2007).
  5. "A basis set based Fortran program to solve the Gross-Pitaevskii equation for dilute Bose gases in harmonic and anharmonic traps,"  R.P. Tiwari and A. Shukla, Comp. Phys. Commun. 174, 966 (2006).
  6. "Ab initio real-space Hartree-Fock and correlated approach to optical dielectric constants of crystalline insulators," P. Sony and A. Shukla, Phys. Rev. B 73, 165106  (2006).

Recent Submissions/In Preparation

  1. Photophysics of charge-transfer excitons in thin films of pi-conjugated polymers, Z. Wang, S. Mazumdar, and A. Shukla, to appear in Phys. Rev. B (Nov 15, 2008).

  2. "Fortran 90 implementation of the Hartree-Fock approach within the CNDO/2 and INDO Models," S. Sahu and A. Shukla, accepted in Comp. Phys. Communcations (Nov 10, 2008)

List of all the papers (Reverse Chronology)

Click here to see the complete list of my papers

Invited Talks in International Conferences/Workshops

The pdf files of some of my invited talks are attached below. They are best seen with acroread.
  1. ``Obtaining Wannier functions of a Crystalline insulator within a  Hartree-Fock approach,'' CECAM workshop on Excited Electrons in Molecules, Solids and Atoms, CECAM, Lyon, France, Sept 9, 1997.

  2. ``Wave-function-based ab initio methods for electronic structure calculations on insulators,''  in the session 
    ``New perspectives in the theory and computation of electronic structure of  solids" of Sagamore XIV -- Meeting on Charge, Spin, and Momentum densities, Broome, Australia (Aug 15, 2003).(pdf)

  3. ``Theory of nonlinear optical properties and photoinduced absorption in disubstituted polyacetylenes,''  in Sixth International Topical Conference on Optical Probes of Conjugated Polymers (OP2005) held in Bangalore (India) during Jan 4 --- 8 (2005).(pdf)

Ph.D. Students Guided

  1. Ms. Priya Sony :  She defended her Ph.D. thesis on July 24, 2006. Title of her Ph.D. thesis: Wave-function-based theoretical studies of dielectric response properties of insulating solids and polymers. Her work was supported by a grant from DST. Her present coordinates: Postdoc in University of Leoben, Austria.

  2. Sridhar Sahu: He is about to start his work on the use of semi-empirical model Hamiltonians to study the electronic structure and optical properties of clusters. We will first develop a computer code for the purpose, and then use it to study various organic and inorganic clusters.

  3. G. Kondayya: He is working with me on developing a state-of-the-art code for calculating the electronic structure of crystalline insulators using a Wannier-function-based methodology. This is supposed to be the next-generation version of an earlier code which I developed in Max-Planck-Institut Dresden several years back.

Funding History

1. Fortran 90 implementation of the Hartree-Fock approach within the CNDO/2 and INDO Models," S. Sahu and A. Shukla (submitted for publication, July 2, 2008)
Sr. No.
Funding Agency
Title of Project
Amount of Grant
Coinvestigators (if any)
ab initio many-body
theory of crystalline
insulators: Evalua-
tion of properties

Rs. 9.6 lakhs
June 2002 -- June 2006

Theoretical studies  of electronic structure and optical properties  of polymers

Rs. 22.86 lakhs

June 2008 --  June 2011


Teaching Assignment This Semester

   None (on sabbatical leave)

Courses Taught in the Past

  1. Mathematical Methods I (PH407) (Autumn 2003, 2004, 2005, 2006)

  2. Mathematical Methods II (PH408) (Spring 2003, 2004)

  3. Thermodynamics (PH203) (Autumn 2000, 2001, 2002)

  4. Computational Techniques in Physics (PH820) (Spring 2001, 2002)

  5. Computer Lab (PH413) (Autumn 2003, 2004, 2005)

  6. Computational Techniques (EP220/EP302) (Spring 2005, 2006)

Favorite Links

  1. APS journals: It is here that all of us like to publish.

  2. Elsevier Journals: Sometimes we publish here as well:-).

  3. Arxiv physics archive: Need I say more...?

  4. Wisden Cricinfo: Probably the best cricket site on the web. Life will be meaningless without cricket...

  5. Kabir's Poetry: Some famous couplets (dohas) of Kabir both in Hindi and English.

  6. Netlib: The best site for numerical routines. Home of LAPACK and BLAS.

  7. Lyx: An excellent wordprocessor for writing scientific documents.

  8. Some free Fortran 95 compilers:
              (a) Intel noncommercial compiler

              (b) Gnu Fortran 95 compiler

              (c) G95 Fortran95 compiler

More details about research interests