Debajit Chakraborty
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Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations
VV Karasiev, D Chakraborty, OA Shukruto, SB Trickey
Physical Review B 88 (16), 161108, 2013
Many-Electron Approaches in Physics, Chemistry and Mathematics
VV Karasiev, D Chakraborty, SB Trickey
Springer, 2014
Relationships between the third-order reactivity indicators in chemical density-functional theory
C Cárdenas, E Echegaray, D Chakraborty, JSM Anderson, PW Ayers
The Journal of chemical physics 130 (24), 244105, 2009
Progress on new approaches to old ideas: Orbital-free density functionals
VV Karasiev, D Chakraborty, SB Trickey
Many-electron approaches in physics, chemistry and mathematics, 113-134, 2014
Symmetric nonlocal weighted density approximations from the exchange-correlation hole of the uniform electron gas
R Cuevas-Saavedra, D Chakraborty, S Rabi, C Cárdenas, PW Ayers
Journal of chemical theory and computation 8 (11), 4081-4093, 2012
Failure of the Weizsäcker kinetic energy functional for one-, two-, and three-electron distribution functions
D Chakraborty, PW Ayers
Journal of mathematical chemistry 49 (8), 1810, 2011
Entropy contributions to phase stability in binary random solid solutions
A Manzoor, S Pandey, D Chakraborty, SR Phillpot, DS Aidhy
npj Computational Materials 4 (1), 1-10, 2018
Cr-induced fast vacancy cluster formation and high Ni diffusion in concentrated Ni-Fe-Cr alloys
D Chakraborty, DS Aidhy
Journal of Alloys and Compounds 725, 449-460, 2017
Improved analytical representation of combinations of Fermi–Dirac integrals for finite-temperature density functional calculations
VV Karasiev, D Chakraborty, SB Trickey
Computer Physics Communications 192, 114-123, 2015
Comment on “Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation”
SB Trickey, VV Karasiev, D Chakraborty
Physical Review B 92 (11), 117101, 2015
Symmetric two-point weighted density approximation for exchange energies
R Cuevas-Saavedra, D Chakraborty, PW Ayers
Physical Review A 85 (4), 042519, 2012
Innovations in finite-temperature density functionals
VV Karasiev, T Sjostrom, D Chakraborty, JW Dufty, K Runge, FE Harris, ...
Frontiers and Challenges in Warm Dense Matter, 61-85, 2014
Understanding chemical binding using the Berlin function and the reaction force
D Chakraborty, C Cárdenas, E Echegaray, A Toro-Labbe, PW Ayers
Chemical Physics Letters 539, 168-171, 2012
van der Waals density functional with corrected coefficients
K Berland, D Chakraborty, T Thonhauser
Physical Review B 99 (19), 195418, 2019
Frontiers and Challenges in Warm Dense Matter
VV Karasiev, T Sjostrom, D Chakraborty, JW Dufty, K Runge, FE Harris, ...
Springer-Verlag, 2014
A variational principle for the electron density using the exchange hole & its implications for N-representability
PW Ayers, R Cuevas-Saavedra, D Chakraborty
Physics Letters A 376 (6-7), 839-844, 2012
Classical interatomic potential for quaternary Ni–Fe–Cr–Pd solid solution alloys
G Bonny, D Chakraborty, S Pandey, A Manzoor, N Castin, SR Phillpot, ...
Modelling and Simulation in Materials Science and Engineering 26 (6), 065014, 2018
Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys
D Chakraborty, A Harms, MW Ullah, WJ Weber, DS Aidhy
Computational Materials Science 147, 194-203, 2018
System-size dependence in grand canonical and canonical ensembles
D Chakraborty, J Dufty, VV Karasiev
Advances in Quantum Chemistry 71, 11-27, 2015
Assessment of the March-Santamaria kinetic energy pair-density functional
D Chakraborty, PW Ayers
Journal of mathematical chemistry 49 (8), 1822, 2011
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