Reduction of the molecular hamiltonian matrix using quantum community detection
Abstract Quantum chemistry is interested in calculating ground and excited states of molecular systems by solving the electronic Schrödinger equation. The exact numerical solution of this equation, frequently represented as an eigenvalue problem, remains unfeasible for most molecules and requires ap...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2021-02-01
|
| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-83561-x |