NovelAb InitioCorrelated Calculations for an Infinite Chain of Hydrogen Atoms
- 31 May 1982
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 48 (22) , 1555-1558
- https://doi.org/10.1103/physrevlett.48.1555
Abstract
A novel cluster-expanded ab initio effective or model Hamiltonian is described and illustrated for a linear chain of hydrogen atoms. The method relies on expanding the model Hamiltonian in a sum of irreducible cluster interaction operators. A hierarchy of increasingly accurate ab initio Heisenberg spin Hamiltonians duplicate low eigenvalues of the more complete Schrödinger Hamiltonian. Finally these Heisenberg models are treated to obtain the ground-state energy and magnetic susceptibility of the infinite chain.Keywords
This publication has 13 references indexed in Scilit:
- Extension of the Dirac identityJournal of Physics A: General Physics, 1980
- Fourier representation method for electronic structures of linear polymersTheoretical Chemistry Accounts, 1978
- Structure and Stability of Metallic HydrogenPhysical Review Letters, 1977
- Ab initiostudy of a linear chain of H atoms using different orbitals for different spinsPhysical Review B, 1976
- A Priori Prediction of the Cohesive Energy of One-Dimensional Metallic Hydrogen.Physical Review Letters, 1974
- Self-Consistent Field Theory for the Electronic Structure of PolymersThe Journal of Chemical Physics, 1969
- Study of the H6 Ring in the Molecular Orbital and Alternant Molecular Orbital ApproximationThe Journal of Chemical Physics, 1963
- Antiferromagnetic Linear ChainPhysical Review B, 1961
- Accurate Electronic Wave Functions for theMoleculeReviews of Modern Physics, 1960
- Quantum mechanics of many-electron systemsProceedings of the Royal Society of London. Series A, Containing Papers of a Mathematical and Physical Character, 1929