The approximate self-consistent field theory, recently developed in calculations of molecular wave functions, is applied to a two-dimensional crystal - the graphite layer. The crystal orbitals for the π electrons are constructed from atomic orbitals, as in the usual tight binding approximation, but the methods of many-electron theory are used in setting up the self-consistent field. Matrix elements of the one-electron Hartree-Fock Hamiltonian (which in the usual tight binding model are identified empirically) are expressed in terms of the π-electron density matrix, whose elements may be evaluated by integration over the occupied region of k space, and are systematically adjusted until Hamiltonian and charge density are self-consistent.

Hamiltonian (control theory)

Tight binding

Crystal field theory

Fock matrix

Crystal (programming language)

10.1088/0370-1328/74/4/301

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Citations (61)

Abstract #227: A Rare Case of Long-Term Survival From Primary Adrenal Lymphoma Associated With Adrenal Insufficiency With Review of the Literature

Endocrine Practice (2006)

Stanislav Goykhman Aysha Habib Marc A. Vengrove Thomas Peacock

Primary Adrenal Insufficiency

10.1016/s1530-891x(20)43994-1

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Citations (1)

Corrigendum to: Decombinator V4: an improved AIRR-C compliant software package for T-cell receptor sequence annotation

Bioinformatics (2021)

Thomas Peacock James Heather Tahel Ronel Benny Chain

Sequence (biology)

Software package

10.1093/bioinformatics/btab550

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Citations (1)

Order?Disorder Transformations in Alloys. The Inclusion of Non-nearest Neighbour Interactions in Cluster Variation Methods. II. Low Temperature Specific Heats for Body Centred Cubic Lattices

Australian Journal of Physics (1981)

Joan M Hanley Thomas Peacock

In Part I, the Sanchez and de Fontaine formulation of the cluster variation method was used to study the dependence of the critical temperature and the high temperature specific heat on the ratio of second neighbour to nearest neighbour interaction energy. This method can be extended to find solutions for the ordered state. The dependence of the low temperature specific heat on the interaction energy ratio is studied. As with the critical temperature and high T specific heat studies, it is found that both the sign and magnitude of ex affect the low temperature specific heat.

Specific heat

Nearest neighbour

Variation (astronomy)

Cluster size

10.1071/ph810075

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Citations (2)

Electronic Absorption Spectra of Heterocyclic Systems II: Applications to some Two-ring Nitrogen Heterocyclics

Proceedings of the Physical Society Section A (1957)

Thomas Peacock

The methods of a previous paper are applied in a theoretical analysis of the spectra of nitrogen derivatives of naphthalene and stilbene. The results provide, in every case, a satisfactory account of the main absorption bands and of the effects of nitrogen substitution. A simplified method, which permits very rapid estimates of shifts due to substitution in terms of data for the parent hydrocarbon, is found to be satisfactory and should be of general value.

Substitution (logic)

10.1088/0370-1298/70/9/303

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Citations (7)

Electronic properties of aromatic and heterocyclic molecules

Academic Press eBooks (1965)

Thomas Peacock

Source

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Citations (64)