nLab quantum chemistry



Quantum systems

quantum logic

quantum physics

quantum probability theoryobservables and states

quantum information

quantum computation


quantum algorithms:

quantum sensing

quantum communication



Since the nature of atoms is described by quantum mechanics and since chemistry deals with bound states of atoms – molecules – it is ultimately based on quantum physics, but typically the detailed quantum mechanical processes are heavily coarse-grained to effective laws of chemistry. In contrast to this quantum chemistry studies chemical effects explicitly with more of the detailed quantum mechanics underlying them taken into account. For example, quantum mechanics may be used to explain the periodic table of chemical elements through the occupation of their electron shells (Feynman63).



Textbook accounts:

See also:

Potential application of quantum computation (quantum supremacy) to quantum chemistry:

Argument that quantum advantage in quantum chemistry may be elusive:

Topological quantum chemistry

In relation to nontrivial topology (knot-structure) of molecules:

In relation to topological phases of matter:

  • Barry Bradlyn, L. Elcoro, Jennifer Cano, M. G. Vergniory, Zhijun Wang, C. Felser, M. I. Aroyo & B. Andrei Bernevig, Topological quantum chemistry, Nature volume 547, pages 298–305 (2017) (doi:10.1038/nature23268)

Application of tensor network states

Application of tensor networks (specifically tree tensor networks) in quantum chemistry:

  • Naoki Nakatani, Garnet Kin-Lic Chan, Efficient Tree Tensor Network States (TTNS) for Quantum Chemistry: Generalizations of the Density Matrix Renormalization Group Algorithm, J. Chem. Phys. 138, 134113 (2013) (arXiv:1302.2298)

  • Klaas Gunst, Frank Verstraete, Sebastian Wouters, Örs Legeza, Dimitri Van Neck, T3NS: three-legged tree tensor network states, Chem. Theory Comput. 2018, 14, 4, 2026-2033 (arXiv:1801.09998)

  • Henrik R. Larsson, Computing vibrational eigenstates with tree tensor network states (TTNS), J. Chem. Phys. 151, 204102 (2019) (arXiv:1909.13831)

Last revised on November 15, 2023 at 17:23:12. See the history of this page for a list of all contributions to it.