Zobrazeno 1 - 10
of 408
pro vyhledávání: '"Teale, A. M."'
Autor:
Ramasamy, Akilan, Hou, Lin, Bazantes, Jorge Vega, Irons, Tom J. P., Wibowo-Teale, Andrew M., Sun, Jianwei
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is illustrated using
Externí odkaz:
http://arxiv.org/abs/2410.08887
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
Autor:
Wibowo-Teale, Meilani, Huynh, Bang C., Wibowo-Teale, Andrew M., De Proft, Frank, Geerlings, Paul
[Abridged] The extension of conceptual DFT to include external fields in chemical systems is utilised to investigate the effects of strong magnetic fields on the electronic charge distribution and its consequences on the reactivity of $\pi$-systems.
Externí odkaz:
http://arxiv.org/abs/2402.15595
Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry breaking effects, especial
Externí odkaz:
http://arxiv.org/abs/2310.06749
Autor:
Ofstad, Benedicte Sverdrup, Wibowo-Teale, Meilani, Kristiansen, Håkon Emil, Aurbakken, Einar, Kitsaras, Marios Petros, Schøyen, Øyvind Sigmundson, Hauge, Eirill, Kvaal, Simen, Stopkowicz, Stella, Wibowo-Teale, Andrew M., Pedersen, Thomas Bondo
We present a numerical approach to magnetic optical rotation based on real-time time-dependent electronic-structure theory. Not relying on perturbation expansions in the magnetic-field strength, the formulation allows us to test the range of validity
Externí odkaz:
http://arxiv.org/abs/2308.06003
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
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:
Helgaker, Trygve, Teale, Andrew M.
Lieb's convex formulation of density-functional theory is presented in a pedagogical manner, emphasizing its connection to Hohenberg-Kohn theory and to Levy's constrained-search theory. The Hohenberg-Kohn and Lieb variation principles are discussed,
Externí odkaz:
http://arxiv.org/abs/2204.12216
Publikováno v:
Journal of Chemical Physics; 7/7/2024, Vol. 161 Issue 1, p1-9, 9p
We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide benchmark all-
Externí odkaz:
http://arxiv.org/abs/2012.12068