An exploration in the visualization of hydrogenic orbitals.
Links: web application, continuous benchmarks.
Evanescence is a from-the-ground-up implementation of hydrogenic orbitals for the purpose of delivering high-quality, comprehensive, and interactive visualizations. Following prior work by Tully et al. [1], Evanescence provides 3D point-cloud visualizations of orbitals, obtained by Monte Carlo sampling of the orbital's probability distribution.
Evanescence follows a philosophy of no hard-coding. That is, computations are always performed using the full generality of the underlying equations. Thus, all implemented computations are available for arbitrary parameters, up to numerical precision limitations.
As Evanescence is built solely as a visualization tool, absolute accuracy or numerical precision are non-goals. Thus, f32 is used over f64 and shortcuts that do not significantly affect accuracy (as indicated by unit tests) may be taken where performance demands.
Supported orbital types include:
- Real hydrogen orbitals
- Complex hydrogen orbitals
- Linear combinations of real hydrogen orbitals (hybridization)
- Molecular orbitals in the Gaussian Cube format (
.cub; not exposed in Web UI)
Also provided are supplemental visualizations, including (where applicable):
- Nodal (radial, angular) surfaces
- Wavefunction and probability density cross-sections
- Radial wavefunction, probability distribution, and cumulative distribution curves
- Probability density isosurfaces
- Tully, S. P.; Stitt, T. M.; Caldwell, R. D.; Hardock, B. J.; Hanson, R. M.; Maslak, P. Interactive Web-Based Pointillist Visualization of Hydrogenic Orbitals Using Jmol. Journal of Chemical Education 2013, 90 (1), 129-131. DOI: 10.1021/ed300393s.
© 2020-2022 Alvin Q. Meng
This program is released under the GNU Affero GPL, version 3.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Affero General Public License for more details.