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- Pennsylvania State UniversityUS13 papers
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- Max Planck Institute for the Physics of Complex SystemsDE5 papers
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11 papers · 1 filter
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
Sebastian Ehlert, Uwe Huniar, Jinliang Ning +5
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 0…
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
Aaron D. Kaplan, Biswajit Santra, Puskar Bhattarai +8
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system.…
Regularized Born-Oppenheimer molecular dynamics
Jonathan I. Rawlinson, Cesare Tronci
While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a va…
Examining the order-of-limits problem and lattice constant performance of the Tao--Mo Functional
James W Furness, Niladri Sengupta, Jinliang Ning +2
In their recent communication [Phys. Rev. Lett., 117, 073001 (2016)] Tao and Mo presented a semi-local density functional derived from the density matrix expansion of the exchange…
Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT
Stefan Vuckovic, Mel Levy, Paola Gori-Giorgi
The augmented potential introduced by Levy and Zahariev [Phys. Rev. Lett. 113, 113002 (2014)] is shifted with respect to the standard exchange-correlation potential of Kohn-Sham de…
Fast transport and relaxation of vibrational energy in polymer chains
Arkady A. Kurnosov, Igor V. Rubtsov, Alexander L. Burin
We investigate ballistic vibrational energy transport through optical phonon band in oligomeric chains in the presence of decoherence. An exact solution is obtained for the excitat…