Recent publications

  • Exploring the interlacing and avoided crossings of a manifold of potential energy surfaces by a spin-free state specific many-body perturbation theory, D. Chakravarti, S. Sasmal, K. Hazra, R. Kayal and D. Mukherjee, to be submitted soon.

  • Two systematically improvable spin-adapted state-specific coupled cluster theories (UGA-SSMRCC): applications to potential energy surfaces, D. Chakravarti, S. Sen and D. Mukherjee, to be submitted soon.

  • Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications, J. Liu, A. Asthana, L. Cheng and D. Mukherjee, J. Chem. Phys. 148, 244110 (2018).

  • Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements, S. Sen, A. Shee, and D. Mukherjee, J. Chem. Phys. 148, 054107 (2018).

  • 4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO22+, OUN+and UN2, C. South, A. Shee, D. Mukherjee, A. K. Wilson and T. Saue, Phys. Chem. Chem. Phys.18, 21010 (2016).

  • Contribution of relativistic quantum chemistry to electron‟s electric dipole memoment for CP violation, M. Abe, G. Gopakumar, B. P. Das, H. Tatewaki, D. Mukherjee and M. Hada, AIP Conference Proceedings, 1702, 090048 (2015).

  • Aspects of Size-Consistency of Orbitally Noninvariant Size-Extensive Multireference Perturbation Theories: A Case Study Using UGA-SSMRPT2 as a Prototype, A. Sen, S. Sen, and D. Mukherjee, J. Chem. Theory Comput. 11 , 4129 (2015).

  • Unitary Group Adapted State Specific Multireference Perturbation Theory: Formulation and Pilot Applications, A. Sen, S. Sen, P. K. Samanta and D. Mukherjee, J. Comp. Chem. 36, 670 (2015).

  • Application of a relativistic coupled cluster theory to the effective electric field in YbF, M. Abe, G. Gopakumar, M. Hada, B. P. Das, H. Tatewaki and D. Mukherjee, Phys. Rev. A 90, 022501 (2014).

  • Aspects of size extensivity in unitary group adapted multi-reference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices, R. Maitra, D. Sinha, S. Sen and D. Mukherjee, Theoretical Chem. Acc. 133, 1522 (2014).

  • Excited states with internally contracted multireference coupled-cluster linear-response theory, P. K. Samanta, D. Mukherjee, M. Hanauer and A. Koehn, J. Chem. Phys. 140, 134108 (2014).

  • Communication: Extension of a universal explicit electron correlation correction to general complete active spaces, R. Haunschild, L. Cheng, D. Mukherjee and W. Klopper, J. Chem. Phys. 138, 211101 (2013).

  • A study of the ionization and excitation energies of core electrons using a unitary group adapted state universal approach, S. Sen, A. Shee and D. Mukherjee, Mol. Phys. 111, 2625 (2013).

  • Exploration of Various Aspects of UGA-SUMRCC: Size extensivity, possible use of sufficiency conditions and extension for direct determination of energy differences, A. Shee, S. Sen and D. Mukherjee, J. Chem. Theory Comput. 9, 2573 (2013).

  • Generalized antisymmetric ordered products, generalized normal ordered products, ordered and ordinary cumulants and their use in many electron correlation problem, D. Sinha, R. Maitra and D. Mukherjee, Comput. Theor. Chem. 1003, 62 (2013).

  • Development and applications of a unitary group adapted state specific multi-reference coupled cluster theory with internally contracted treatment of inactive double excitations, D. Sinha, R. Maitra and D. Mukherjee, J. Chem. Phys. 137, 094104 (2012).

  • Formulation and Implementations of a Unitary Group Adapted State Universal Multi-Reference Coupled Cluster (UGA-SUMRCC) Theory : Excited and Ionized State Theory, S. Sen, A. Shee and D. Mukherjee, J. Chem. Phys. 137, 074104 (2012).

  • Unitary Group Adapted State-Specific Multi-Reference Coupled Cluster (UGA-SSMRCC) Theory : Formulation and Pilot Numerical Applications, R. Maitra, D. Sinha and D. Mukherjee, J. Chem. Phys. 137, 024105 (2012).

  • Development and Applications to an approximant to SSMRCC theory with inactive excitation treated with internal contraction, S. Das, S. Pathak, D Datta and D. Mukherjee, J. Chem. Phys. 136, 164104 (2012).

  • A universal explicit electron correlation correction applied to Mukherjee‟s multi-reference perturbation theory, R. Haunschild, S. Mao, W. Klopper and D. Mukherjee, Chem. Phys. Lett. 531, 247 (2012).

  • A spin-adapted size-extensive statespecific multireference perturbation theory with various partitioning schemes. II. Molecular applications, S. Mao, L. Cheng, W. Liu and D. Mukherjee, J. Chem. Phys. 136, 024106 (2012).

  • Spin-adapted size-extensive state-specific multireference perturbation schemes. I. Formal developments, S. Mao, L. Cheng, W. Liu and D. Mukherjee, J. Chem. Phys. 136, 024105 (2012).

  • Superior Performance of Mukherjee's state specific multi-reference coupled cluster theory at the singles and doubles truncation scheme with localized active orbitals, S. Das, M. Kallay, D. Mukherjee, Chem. Phys. 8389, 392 (2012).

  • Reappraisal of the Electric Dipole Moment Enhancement Factor for Thallium, H. S. Nataraj, B. K. Sahoo, ,B. P. Das and D. Mukherjee, Phys. Rev. Lett. 106, 200403 (2011).

  • The Spin-Free Analogue of Mukherjee State Specific Multi Reference Coupled Cluster Theory, D.Datta, D.Mukherjee, J. Chem. Phys. 134, 054122 (2011).

  • Inclusion of selected higher excitations involving active orbitals in the state-specific multi-reference coupled-cluster theory, S. Das, M. Kallay and D. Mukherjee, J. Chem. Phys. 133, 234110 (2010).

  • Full implementation and benchmark studies of Mukherjee's state-specific multi-reference coupled-cluster ansatz, S. Das, D. Mukherjee and M. Kallay, J. Chem. Phys. 132, 074103 (2010).

  • Spin-free formulation of reduced density matrices, density cumulants and generalised normal ordering, W. Kutzelnigg, K. R. Shamasundar and D. Mukherjee, Mol. Phys. 108, 433-451 (2010).

  • An algebraic proof of generalized Wick theorem, L. Kong, M. Nooijen and D. Mukherjee, J. Chem. Phys. 132, 234107 (2010).



A complete list of publications can be found in the expanded CV here:



cv_expanded.pdf