搜索页_ Hartree–Fock exchange

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1. Electronic structure and exchange interaction in Ga1–x Mn x As and In1–x Mn x Sb magnetic semiconductors

作者： V. G. Yarzhemsky ; S. V. Murashov ; A. D. Izotov

关键词：diluted magnetic semiconductors ; spintronics ; exchange interaction

刊名：Inorganic Materials

出版年：2016

2. Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme

作者： Valentina Lacivita ; Michel Rérat ; Roberto Orlando…

关键词：Carbon nanotubes ; Polarizability ; Hyperpolarizability ; CPHF ; CPKS ; Hartree–Fock ; Density functional ; LDA ; GGA ; Hybrid ; DFT overshoot ; Gaussian basis set ; CRYSTAL code

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2016

3. Exchange interaction in pyrochlore vanadates Lu₂V₂O₇ and Y₂V₂O₇: Ab initio approach

作者： D. V. Nazipov ; A. E. Nikiforov ; V. A. Chernyshev

刊名：Physics of the Solid State

出版年：2016

4. The electronic states of the neutral vacancy in diamond: a quantum mechanical approach

作者： Alessandro Zelferino ; Simone Salustro ; Jacopo Baima…

关键词：Diamond ; Vacancy ; Spin ; Hartree–Fock ; Hybrid functionals ; Coupled cluster ; Electronic states ; Spin density

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2016

5. Ability of density functional theory methods to accurately model the reaction energy pathways of the oxidation of CO on gold cluster: A benchmark study

作者： Saumya Gurtu ; Sandhya Rai ; Masahiro Ehara…

关键词：CO oxidation ; Gold nanocluster ; Heterogeneous catalysis ; Reaction kinetics ; Reaction mechanism

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2016

6. Intramolecular photo-induced charge transfer in visual retinal chromophore mimics: electron density-based indices at the TD-DFT and post-HF levels

作者： Baptiste Demoulin ; Mohsen M. T. El-Tahawy ; Artur Nenov…

关键词：Retinal ; TD ; DFT ; CASPT2 ; Electron density

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2016

7. Autoionization resonances in the photoabsorption spectra of Feⁿ⁺ iron ions

作者： A. V. Konovalov ; A. N. Ipatov

刊名：Journal of Experimental and Theoretical Physics

出版年：2016

8. Amplitudes and phases of electron scattering in polyatomic systems for the structural analysis of disordered, amorphous, and nanosized materials via EXAFS spectroscopy

作者： L. A. Avakyan ; N. V. Bulat…

刊名：Bulletin of the Russian Academy of Sciences: Physics

出版年：2016

9. Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition

作者： Isela Ruiz ; Eduard Matito ; Fernando José Holguín-Gallego…

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2016

10. Comparison between hybrid functionals free of adjustable parameters and symmetry-adapted cluster–configuration interaction for electronically excited states of organic compounds: TD-PBE0-1/3 is better than expected

作者： Mojtaba Alipour

关键词：DFT ; WFT ; Parameter ; free functional ; SAC–CI ; Excitation energy

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2015

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