Abstract
Quantum Chemical Topology (QCT) is a branch of theoretical chemistry
that uses the language of dynamical systems (e.g. attractor, basin, homeomorphism, gradient path/phase curve, separatrix, critical points) to partition chemical systems and characterise them via associated quantitative properties. This methodology can be applied to a variety of quantum mechanical functions, the oldest and most documented one being the electron density. We define and discuss the topological atom, and justify the name topology. Then we define the quantum atom without reference to the topological atom. Subsequently, it turns out that each topological atom is a quantum atom, a property that enables the construction of a topologically
inspired force field called QCTFF. We briefly discuss the four primary energy
contributions governing this force field under development, and how the machine learning method kriging captures the variation in these energies due to geometrical change. Finally, in a more philosophical style, we advocate falsification in the area of chemical interpretation by means of quantum mechanical tools, introducing the concept of a non-question.
that uses the language of dynamical systems (e.g. attractor, basin, homeomorphism, gradient path/phase curve, separatrix, critical points) to partition chemical systems and characterise them via associated quantitative properties. This methodology can be applied to a variety of quantum mechanical functions, the oldest and most documented one being the electron density. We define and discuss the topological atom, and justify the name topology. Then we define the quantum atom without reference to the topological atom. Subsequently, it turns out that each topological atom is a quantum atom, a property that enables the construction of a topologically
inspired force field called QCTFF. We briefly discuss the four primary energy
contributions governing this force field under development, and how the machine learning method kriging captures the variation in these energies due to geometrical change. Finally, in a more philosophical style, we advocate falsification in the area of chemical interpretation by means of quantum mechanical tools, introducing the concept of a non-question.
| Original language | English |
|---|---|
| Title of host publication | Applications of Topological Methods in Molecular Chemistry |
| Editors | Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani |
| Place of Publication | Switzerland |
| Publisher | Springer Nature |
| Pages | 23-52 |
| ISBN (Print) | 9783319290201 |
| Publication status | Published - 2016 |
Publication series
| Name | Challenges and advances in computational chemistry and physics |
|---|---|
| Number | 22 |