Lattice Density-Functional Theory for Quantum Chemistry
| Autor: | J. P. Coe |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Chemical Physics (physics.chem-ph)
Physics Strongly Correlated Electrons (cond-mat.str-el) Hubbard model Ab initio FOS: Physical sciences 02 engineering and technology Lattice density functional theory 021001 nanoscience & nanotechnology 01 natural sciences Quantum chemistry Potential energy Full configuration interaction symbols.namesake Condensed Matter - Strongly Correlated Electrons Quantum mechanics Physics - Chemical Physics 0103 physical sciences symbols Molecule 010306 general physics 0210 nano-technology Hamiltonian (quantum mechanics) |
| Popis: | We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with strongly-correlated electrons. We build on lattice density-functional theory for the Hubbard model by deriving Kohn-Sham equations for a reduced then full quantum chemistry Hamiltonian, and demonstrate the method on the potential energy curves for the challenging problem of modelling elongating bonds in a linear chain of six hydrogen atoms. Here the accuracy of the Bethe-ansatz local-density approximation is tested for this quantum chemistry system and we find that, despite this approximate functional being designed for the Hubbard model, the shapes of the potential curves generally agree with the full configuration interaction results. Although there is a discrepancy for very stretched bonds, this is lower than when using standard density-functional theory with the local-density approximation. 7 pages, 3 figures |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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