132 citations · 317 across the 5 of their papers we have counts for
5 papers
Next-generation non-local van der Waals density functional
Debajit Chakraborty, Kristian Berland, T. Thonhauser
The fundamental ideas for a non-local density functional theory -- capable of reliably capturing van der Waals interaction -- were already conceived in the 1990's. In 2004, a semin…
van der Waals density functional with corrected coefficients
K. Berland, D. Chakraborty, T. Thonhauser
The non-local van der Waals density functional (vdW-DF) has had tremendous success since its inception in 2004 due to its constraint-based formalism that is rigorously derived from…
System-Size Dependence in Grand Canonical and Canonical Ensembles
Debajit Chakraborty, James Dufty, Valentin V. Karasiev
The thermodynamics for a system with given temperature, density, and volume is described by the Canonical ensemble. The thermodynamics for a corresponding system with the same temp…
Improved analytical representation of combinations of Fermi-Dirac integrals for finite-temperature density functional calculations
Valentin V. Karasiev, Debajit Chakraborty, S. B. Trickey
Smooth, highly accurate analytical representations of Fermi-Dirac (FD) integral combinations important in free-energy density functional calculations are presented. Specific forms…
Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations
Valentin V. Karasiev, Debajit Chakraborty, Olga A. Shukruto +1
We report the first wholly non-empirical generalized gradient approximation, non-interacting free energy functional for orbital-free density functional theory and use that new func…