Journal Articles

• D. Chakraborty, K. Berland, T. Thonhauser, “Next-generation non-local van der Waals density functional”, Journal of Chemical Theory and Computation 16, 5893, 2020.

• K. Berland, D. Chakraborty, T. Thonhauser, “van der Waals density functional with corrected C6 coefficients”, Physical Review B 99, 195418, 2019.

• A. Manzoor, S. Pandey, D. Chakraborty, S. R. Phillpot, D. S. Aidhy, “Entropy contributions to phase stability in binary random solid solutions”, npj Computational Materials, 4, 47, 2018. 

• G. Bonny, D. Chakraborty, S. Pandey, A. Manzoor, N. Castin, S. R. Phillpot, D. S. Aidhy, “Classical Interatomic Potential for Quaternary Ni-Fe-Cr-Pd Solid Solution Alloys”, Modelling and Simulation in Materials Science and Engineering 26, 065014, 2018. 

• D. Chakraborty, A. Harms, M. W. Ullah, W. J. Weber, D. S. Aidhy, “Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys”, Computational Materials Science 147, 194, 2018. 

• M. Chan, R. Cuevas-Saavedra, D. Chakraborty, P. W. Ayers, “A diagonally updated Limited-Memory Quasi-Newton method for the Weighted Density Approximation”, (published in a special issue In memory of Prof. Walter Kohn Advances in Density Functional Theory), Computation 5, 42, 2017. 

• D. Chakraborty, D. S. Aidhy, “Cr-induced fast vacancy cluster formation and high Ni diffusion in Ni-Fe-Cr alloys”, Journal of Alloys and Compounds 725, 449, 2017. 

• D. Chakraborty, R. Cuevas-Saavedra, P. W. Ayers, “Two-Point Weighted Density Approximations for the Kinetic Energy Density Functional”, Theoretical Chemistry Accounts 136, 113, 2017. 

• S. B. Trickey, V. V. Karasiev, D. Chakraborty, “Comment on Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation”, Physical Review B 92, 11701, 2015. 

• V. V. Karasiev, D. Chakraborty, S. B. Trickey, “Improved analytical representation of combinations of Fermi-Dirac integrals for finite-temperature density functional theory”, Computer Physics Communications 192, 114, 2015. 

• V. V. Karasiev, D. Chakraborty, O. A. Shukruto, S. B. Trickey, “Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations”, Physical Review B 88, 161108(R), 2013. 

• R. Cuevas-Saavedra, D. Chakraborty, S. Rabi, C. Cardenas, P. W. Ayers, “Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas”, Journal of Chemical Theory and Computation 8, 4081, 2012. 

• D. Chakraborty, C. Cardenas, E. Echegaray, A. Toro-Labbe, P. W. Ayers, “Understanding Chemical Binding using the Berlin Function and the Reaction Force”, Chemical Physics Letters 539, 168, 2012. 

• R. Cuevas-Saavedra, D. Chakraborty, P. W. Ayers, “Symmetric Two-point Weighted Density Approximation for Exchange Energies”, Physical Review A 85, 042519, 2012. 

P. W. Ayers, R. Cuevas-Saavedra, D. Chakraborty, “A Variational Principle for the Electron Density using the Exchange Hole and Its Implications for N-representability”, Physics Letters A 376, 839, 2012. 

D. Chakraborty, P. W. Ayers, “Assessment of the March-Santamaria Kinetic Energy Pair-density Functional”, Journal of Mathematical Chemistry 49, 1822, 2011. 

D. Chakraborty, P. W. Ayers, “Failure of the Weizscker Kinetic Energy Functional for One-, Two- and Three-Electron Distribution Functions”, Journal of Mathematical Chemistry 49, 1810, 2011. 

C. Cardenas, E. Echegaray, D. Chakraborty, J. S. M. Anderson, P. W. Ayers, “Relationships between the Third-order Reactivity Indicators in Chemical Density-functional Theory”, Journal of Chemical Physics 130, 244105, 2009.