Quantum Symmetry, Relativistic Formalism in Electronic Correlation Systems
A special issue of Symmetry (ISSN 2073-8994). This special issue belongs to the section "D: Chemistry: Symmetry/Asymmetry".
Deadline for manuscript submissions: 31 December 2026 | Viewed by 336
Editors
Interests: nonlinear optics; quantum optics; moleculasr spectroscopy; quantum chemistry
Special Issues, Collections and Topics in MDPI journals
Interests: kinetic; reaction mechanism; DFT calculation; high resolution spectroscopy; nonlinear optics; molecular dynamics; molecular docking; quantum chemistry; non-covalent interactions
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue is based on the exploitation of projection operator formalism and the use of irreducible representations (IRREPs) for the partitioning of Hilbert space, allowing for block-diagonalization of the Hamiltonian that optimizes computational efficiency in highly correlated systems. Symmetry-adapted basis functions (SA-GTOs) and the calculation of integrals using the Unique List will be implemented, while spin–orbit coupling will be addressed using the algebraic rigor of double point groups, which are essential for the description of spinors in relativistic environments. Beyond molecular statics, the project analyzes symmetry breaking and the Jahn–Teller effect by studying vibronic coupling on degenerate potential energy surfaces. At the most demanding level of computational chemistry, the use of Relativistic Coupled Cluster (RCC) and multireference configuration interaction (MRCI) methods is proposed, employing the Wigner–Eckart theorem for the evaluation of transition tensors. The integration of Kramers symmetry and spinor contraction in the computational kernel will allow spectroscopic-level accuracies to be achieved, capturing the electronic topology and spin instabilities in multireference configurations, ensuring state-of-the-art predictive accuracy in the description of the wave function of complex systems.
For this Special Issue, original research articles and reviews are welcome. Research areas may include (but are not limited to) the following:
- Group theory applications in quantum chemistry and reaction mechanism analysis
- Symmetry breaking and vibronic coupling
- Diabatic and adiabatic representations
- Symmetry-adapted computational methods and algorithm development
- Reaction path symmetry, pericyclic reactions and transition state characterization
- Wigner–Eckart for the evaluation of transition tensors
- Crystal field, ligand field theory and inorganic complex design
- Symmetry in nanomaterials and condensed phases
- Dynamical symmetry and scattering processes
- Excited-state dynamics and photochemical pathways
- Topology and chemical graphs
Prof. Dr. José Luis Paz
Prof. Dr. Marcos A. Loroño G
Guest Editors
Manuscript Submission Information
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Keywords
- quantum symmetry
- relativistic formalism
- electronic correlation systems
- group theory
- spin–orbit coupling
- computational chemistry
- vibronic coupling
- symmetry breaking
- relativistic coupled cluster (RCC)
- multireference configuration interaction (MRCI)
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