nLab quantum chemistry

Idea

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).

Related concepts

• quantum simulation

• quantum biology

• quantum cryptography

References

General

Textbook accounts:

• Hans Primas, Chemistry, Quantum Mechanics and Reductionism, Springer (1983) [doi:10.1007/978-3-642-69365-6]

• Attila Szabo, Neil S. Ostlund, Modern Quantum Chemistry – Introduction to Advanced Electronic Structure Theory, Macmillan (1982), McGraw-Hill (1989), Dover (1996) $[$pdf$]$

See also:

• Wikipedia, Quantum chemistry

• Richard Feynman, The Feynman Lectures on Physics, vol III, Chapter 19, Lectures

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

• Seth Lloyd, Universal Quantum Simulators, Science New Series 273 5278 (1996) 1073-1078 [jstor:2899535, doi:10.1126/science.273.5278.1073]

• Quantum Chemistry in the Age of Quantum Computing, Chem. Rev. (2019) 119 19 (2019) 10856–10915 [doi:10.1021/acs.chemrev.8b00803]

Argument that quantum advantage in quantum chemistry may be elusive:

• Garnet Kin-Lic Chan et al., Is there evidence for exponential quantum advantage in quantum chemistry? [arXiv:2208.02199, talk video]

Topological quantum chemistry

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

• Nils Baas, Nadrian Seeman, On the chemical synthesis of new topological structures, J Math Chem (2012) 50: 220 (doi:10.1007/s10910-011-9907-3)

• Nils Baas, Nadrian Seeman, Andrew Stacey, Synthesising Topological Links, J Math Chem. 2015 Jan; 53(1): 183–199 (doi:10.1007\%2Fs10910-014-0420-3)

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)