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Relevant bibliographies by topics / LCAO (Linear combination of Atomic Orbitals)

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Academic literature on the topic 'LCAO (Linear combination of Atomic Orbitals)'

Author: Grafiati

Published: 4 June 2021

Last updated: 17 February 2022

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Journal articles on the topic "LCAO (Linear combination of Atomic Orbitals)"

1

Custodio, Rogério, and Nelson Henrique Morgon. "Método LCAO." Revista Chemkeys, no. 3 (September 17, 2018): 1–8. http://dx.doi.org/10.20396/chemkeys.v0i3.9639.

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Orbitais atômicos e moleculares podem ser obtidos como uma combinação linear de funções de base. Este modelo ficou conhecido como método da combinação linear de orbitais atômicos (do inglês: Linear Combination of Atomic Orbitals), sendo uma das técnicas mais utilizadas para o cálculo de propriedades eletrônicas de átomos, moléculas, etc., por métodos quânticos. Neste texto serão abordados alguns dos aspectos fundamentais para o cálculo de propriedades eletrônicas através do método denominado Hartree-Fock-Roothaan, que corresponde à aplicação da combinação linear de orbitais atômicos usando o modelo Hartree-Fock.

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2

Nakhaee, M., M. Yagmurcukardes, S. A. Ketabi, and F. M. Peeters. "Single-layer structures of a100- and b010-Gallenene: a tight-binding approach." Physical Chemistry Chemical Physics 21, no. 28 (2019): 15798–804. http://dx.doi.org/10.1039/c9cp02515d.

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Using the simplified linear combination of atomic orbitals (LCAO) method in combination with ab initio calculations, we construct a tight-binding (TB) model for two different crystal structures of monolayer gallium: a<sub>100</sub>- and b<sub>010</sub>-Gallenene.

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3

MISHONOV, T. M., J. P. WALLINGTON, E. S. PENEV, and J. O. INDEKEU. "REDUCED PAIRING HAMILTONIAN FOR INTERATOMIC TWO-ELECTRON EXCHANGE IN LAYERED CUPRATES." Modern Physics Letters B 16, no. 19 (2002): 693–99. http://dx.doi.org/10.1142/s0217984902004160.

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A detailed Linear Combination of Atomic Orbitals (LCAO) tight-binding model is developed for the layered High-Temperature Superconductor (HTSC) cuprates. The band structure of these materials is described using a σ-band Hamiltonian employing Cu 4s, Cu 3dx2 - y2, O 2px and O 2py atomic orbitals. The Fermi level and the shape of the resulting Fermi surface are fitted to recent Angle Resolved Photon Emission Spectroscopy (ARPES) data to realistically determine the dispersion in the conduction band. Electron-electron interactions and, ultimately, Cooper pairing are obtained by introducing a Heitler–London, two-electron exchange between adjacent orbitals within the CuO 2 plane. Finally, using the LCAO wavefunctions determined by the band structure fit, the Bardeen–Cooper–Schrieffer (BCS) type kernel is derived for interatomic exchange.

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4

Weng, Xudong, O. F. Sankey, and Peter Rez. "Ab initio band theory approach to electron energy loss near edge structures." Proceedings, annual meeting, Electron Microscopy Society of America 46 (1988): 506–7. http://dx.doi.org/10.1017/s0424820100104595.

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Single electron band structure techniques have been applied successfully to the interpretation of the near edge structures of metals and other materials. Among various band theories, the linear combination of atomic orbital (LCAO) method is especially simple and interpretable. The commonly used empirical LCAO method is mainly an interpolation method, where the energies and wave functions of atomic orbitals are adjusted in order to fit experimental or more accurately determined electron states. To achieve better accuracy, the size of calculation has to be expanded, for example, to include excited states and more-distant-neighboring atoms. This tends to sacrifice the simplicity and interpretability of the method.In this paper. we adopt an ab initio scheme which incorporates the conceptual advantage of the LCAO method with the accuracy of ab initio pseudopotential calculations. The so called pscudo-atomic-orbitals (PAO's), computed from a free atom within the local-density approximation and the pseudopotential approximation, are used as the basis of expansion, replacing the usually very large set of plane waves in the conventional pseudopotential method. These PAO's however, do not consist of a rigorously complete set of orthonormal states.

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5

Mantela, Marilena, Constantinos Simserides, and Rosa Di Felice. "LCAO Electronic Structure of Nucleic Acid Bases and Other Heterocycles and Transfer Integrals in B-DNA, Including Structural Variability." Materials 14, no. 17 (2021): 4930. http://dx.doi.org/10.3390/ma14174930.

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To describe the molecular electronic structure of nucleic acid bases and other heterocycles, we employ the Linear Combination of Atomic Orbitals (LCAO) method, considering the molecular wave function as a linear combination of all valence orbitals, i.e., 2s, 2px, 2py, 2pz orbitals for C, N, and O atoms and 1s orbital for H atoms. Regarding the diagonal matrix elements (also known as on-site energies), we introduce a novel parameterization. For the non-diagonal matrix elements referring to neighboring atoms, we employ the Slater–Koster two-center interaction transfer integrals. We use Harrison-type expressions with factors slightly modified relative to the original. We compare our LCAO predictions for the ionization and excitation energies of heterocycles with those obtained from Ionization Potential Equation of Motion Coupled Cluster with Singles and Doubles (IP-EOMCCSD)/aug-cc-pVDZ level of theory and Completely Normalized Equation of Motion Coupled Cluster with Singles, Doubles, and non-iterative Triples (CR-EOMCCSD(T))/aug-cc-pVDZ level of theory, respectively, (vertical values), as well as with available experimental data. Similarly, we calculate the transfer integrals between subsequent base pairs, to be used for a Tight-Binding (TB) wire model description of charge transfer and transport along ideal or deformed B-DNA. Taking into account all valence orbitals, we are in the position to treat deflection from the planar geometry, e.g., DNA structural variability, a task impossible for the plane Hückel approach (i.e., using only 2pz orbitals). We show the effects of structural deformations utilizing a 20mer evolved by Molecular Dynamics.

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6

Kaledin, Alexey L., Craig L. Hill, Tianquan Lian, and Djamaladdin G. Musaev. "A bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles." Journal of Computational Chemistry 40, no. 1 (2018): 212–21. http://dx.doi.org/10.1002/jcc.25373.

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7

Hamouda, Samir Ahmed. "Gamma-Ray Compton Spectroscopy for Determination of Electron Momentum Distributions in Iron." Advanced Materials Research 815 (October 2013): 8–12. http://dx.doi.org/10.4028/www.scientific.net/amr.815.8.

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Compton profile measurement of iron polycrystalline sample has been performed with 662 keV γ-radiation from a caesium-137 source. The spectrometer calibration and data corrections for the high energy experiment are discussed. The data are compared with the augmented-plane-wave (APW) and linear combination of atomic orbitals (LCAO) band theoretical Compton profiles of iron. Both theoretical predictions show the band theories overestimate the momentum density at low momenta and underestimate it at intermediate momenta.

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8

Craig, BL, and PV Smith. "Parametrisation of the LCAO Bandstructure of BCC Transition Metals." Australian Journal of Physics 41, no. 6 (1988): 797. http://dx.doi.org/10.1071/ph880797.

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In this paper we present a direct parameter fitting scheme appropriate to a linear combination of atomic orbitals (LCAO) model� Hamiltonian representation of the BCC transition metals incorporating first and second neighbour interactions. Explicit expressions are given for the one-electron eigenvalues at all of the important symmetry points of the BCC Brillouin zone. This direct parameter fitting scheme is shown to produce an excellent representation of the bandstructure of paramagnetic iron, and yields parameter values little different from those obtained from a full least-squares optimisation of the LCAO model Hamiltonian bandstructure. The extension of this scheme to include more distant interactions, and relativistic and spin-orbit effects, is also discussed.

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9

Biczó, G. "On the self-consistent-field linear combination of atomic orbitals for bounded crystal orbitals (SCF-LCAO-BCO) method." Journal of Molecular Structure: THEOCHEM 188, no. 3-4 (1989): 429–39. http://dx.doi.org/10.1016/0166-1280(89)85125-5.

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10

Masuda-Jindo, K., V. K. Tewary, and Robb Thomson. "Atomic theory of fracture of brittle materials: Application to covalent semiconductors." Journal of Materials Research 6, no. 7 (1991): 1553–66. http://dx.doi.org/10.1557/jmr.1991.1553.

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Using the lattice Green's function approach and LCAO (linear combination of atomic orbitals) electron theory, we investigate the atomistic configuration and lattice trapping of cracks in Si. The LCAO electron theory coupled to second order perturbation theory (SOP) has been used to derive explicit expressions for the bond breaking nonlinear forces between Si atoms. We calculate the cracked lattice Green's functions for a crack on the (111) plane and lying in the (110) direction. With the nonlinear forces acting in a cohesive region near the crack tips, the crack structure is then calculated. The calculated structure possesses a crack opening at the Griffith load which should allow penetration of typical external molecules to the crack tip at the Griffith loading. Other consequences for chemical reactions at the crack tip are discussed in the light of these results. The lattice trapping is low, only a few percent of the Griffith load.

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