Zobrazeno 1 - 10
of 139
pro vyhledávání: '"Furness, James W."'
Autor:
Hou, Lin, Irons, Tom J. P., Wang, Yanyong, Furness, James W., Wibowo-Teale, Andrew M., Sun, Jianwei
Accurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modelling electronic systems. Many such approximations are developed from models of the XC hole; accurate referen
Externí odkaz:
http://arxiv.org/abs/2403.17424
In density functional theory the exchange-correlation (XC) energy functional can be defined exactly through the coupling-constant ($\lambda$) averaged XC hole $\bar{n}_\text{xc}(\mathbf{r},\mathbf{r}')$, representing the probability depletion of find
Externí odkaz:
http://arxiv.org/abs/2303.17149
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is crucial to chara
Externí odkaz:
http://arxiv.org/abs/2303.17737
Understanding many-electron phenomena with competing near-degenerate electronic states is of fundamental importance to chemistry and condensed matter physics. One of the most significant challenges for exploring such many-electron phenomena is the ne
Externí odkaz:
http://arxiv.org/abs/2303.02264
Autor:
Cao, Yixiang, Balduf, Ty, Beachy, Michael D., Bennett, M. Chandler, Bochevarov, Art D., Chien, Alan, Dub, Pavel A., Dyall, Kenneth G., Furness, James W., Halls, Mathew D., Hughes, Thomas F., Jacobson, Leif D., Kwak, H. Shaun, Levine, Daniel S., Mainz, Daniel T., Moore III, Kevin B., Svensson, Mats, Videla, Pablo E., Watson, Mark A., Friesner, Richard A.
Publikováno v:
Journal of Chemical Physics; 8/7/2024, Vol. 161 Issue 5, p1-37, 37p
Autor:
Kothakonda, Manish, Kaplan, Aaron D., Isaacs, Eric B., Bartel, Christopher J., Furness, James W., Ning, Jinliang, Wolverton, Chris, Perdew, John P., Sun, Jianwei
A central aim of materials discovery is an accurate and numerically reliable description of thermodynamic properties, such as the enthalpies of formation and decomposition. The r$^2$SCAN revision of the strongly constrained and appropriately normed (
Externí odkaz:
http://arxiv.org/abs/2208.02841
Autor:
Pokharel, Kanun, Furness, James W., Yao, Yi, Blum, Volker, Irons, Tom J. P., Teale, Andrew M., Sun, Jianwei
Machine learning techniques have received growing attention as an alternative strategy for developing general-purpose density functional approximations, augmenting the historically successful approach of human designed functionals derived to obey mat
Externí odkaz:
http://arxiv.org/abs/2205.14241
Autor:
Ning, Jinliang, Kothakonda, Manish, Furness, James W., Kaplan, Aaron D., Ehlert, Sebastian, Brandenburg, Jan Gerit, Perdew, John P., Sun, Jianwei
SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types of bonding. Recently, the r$^{2}$SCAN functional has been devised as a
Externí odkaz:
http://arxiv.org/abs/2204.11717
The SCAN meta-GGA exchange-correlation functional [Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a chemical environment-determined interpolation between two separate energy densities: one describes single orbital electron densities accuratel
Externí odkaz:
http://arxiv.org/abs/2110.00647
Publikováno v:
Chem. Mater. 2022, 34, 6, 2562-2568
First principles predictions of lattice dynamics are of vital importance for a broad range of topics in materials science and condensed matter physics. The large-scale nature of lattice dynamics calculations and the desire to design novel materials w
Externí odkaz:
http://arxiv.org/abs/2107.11850