Zobrazeno 1 - 10
of 40
pro vyhledávání: '"Nafziger, Jonathan"'
We introduce HarperValleyBank, a free, public domain spoken dialog corpus. The data simulate simple consumer banking interactions, containing about 23 hours of audio from 1,446 human-human conversations between 59 unique speakers. We selected intents
Externí odkaz:
http://arxiv.org/abs/2010.13929
A truly isolated atom always has an integer number of electrons. If placed in contact with a far-away metallic reservoir, a {\em range} of metallic chemical potentials $\mu$ will lead to an identical number of electrons, $N$, on the atom. We formulat
Externí odkaz:
http://arxiv.org/abs/1903.02170
We present a non-decomposable approximation for the non-additive non-interacting kinetic energy (NAKE) for covalent bonds based on the exact behavior of the von Weizs\"{a}cker (vW) functional in regions dominated by one orbital. This covalent approxi
Externí odkaz:
http://arxiv.org/abs/1808.02951
Approximations of the non-additive non-interacting kinetic energy (NAKE) as an explicit functional of the density are the basis of several electronic structure methods that provide improved computational efficiency over standard Kohn-Sham calculation
Externí odkaz:
http://arxiv.org/abs/1711.06701
We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguish
Externí odkaz:
http://arxiv.org/abs/1611.06659
As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium $C_{s}$-character to $C_{2h}$-character as the distance between the two oxygen atoms of the dimer decreases below $R_{\rm O-O}\sim 2.5$ \AA{}. For a ra
Externí odkaz:
http://arxiv.org/abs/1610.08787
The non-additive non-interacting kinetic energy is calculated exactly for fragments of H$_2$, Li$_2$, Be$_2$, C$_2$, N$_2$, F$_2$, and Na$_2$ within partition density-functional theory. The resulting fragments are uniquely determined and their sum re
Externí odkaz:
http://arxiv.org/abs/1610.08576
Autor:
Nafziger, Jonathan, Wasserman, Adam
Publikováno v:
The Journal of Chemical Physics, 143, 234105 (2015)
One of the most important open challenges in modern Kohn-Sham (KS) density-functional theory (DFT) is the correct treatment of fractional electron charges and spins. Approximate exchange-correlation (XC) functionals struggle to do this in a systemati
Externí odkaz:
http://arxiv.org/abs/1305.4966
Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Partition Density Functional Theory [Phys. Rev. A 82, 024501 (2010)]. We i
Externí odkaz:
http://arxiv.org/abs/1107.3115
Publikováno v:
Journal of Chemical Physics; 2017, Vol. 146 Issue 7, p1-7, 7p, 1 Diagram, 1 Chart, 7 Graphs
