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quantum chemistry

Contents

Contents

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).

References

General

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 February 14, 2020 at 12:09:50. See the history of this page for a list of all contributions to it.