State of the art of molecular electronic structure computations : correlation methods, basis sets and more

著者

• Ancarani, Lorenzo Ugo
• Hoggan, Philip E

書誌事項

State of the art of molecular electronic structure computations : correlation methods, basis sets and more

edited by Lorenzo Ugo Ancarani, Philip E. Hoggan

（Advances in quantum chemistry / edited by Per-Olov Löwdin, v. 79）

Elsevier, Academic Press, 2019

注記

Includes bibliographical references and index

内容説明・目次

内容説明

State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more.

目次

1. Computing accurate molecular properties in real space using multiresolution analysis Florian A. Bischoff 2. Hypergeometric orthogonal polynomials as expansion basis sets for atomic and molecular orbitals: The Jacobi ladder Cecilia Coletti, Vincenzo Aquilanti and Federico Palazzetti 3. Two-dimensional Sturmian basis set for bound state calculations Juan Martin Randazzo and Lorenzo Ugo Ancarani 4. Normalizing cluster wavefunctions in the interstitial region within the muffin-tin approximation Daniel Gebremedhin, Charles Weatherford and Brian Wilson 5. Self-consistent electron-nucleus cusp correction for molecular orbitals Pierre-Francois Loos, Anthony Scemama and Michel Caffarel 6. Configuration interaction study of the 3P ground and low-lying states of the boron anion: The boron electron affinity Maria Belen Ruiz 7. Advances in approximate natural orbital functional theory Ion Mitxelena, Mario Piris and Jesus M. Ugalde 8. Collision processes in atoms and molecules using effective potentials Alejandra M.P. Mendez, Dario M. Mitnik and Jorge E. Miraglia 9. Unified construction of Fermi, Pauli, and exchange-correlation potentials Viktor N. Staroverov and Egor Ospadov 10. Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method Artur Lison, Monika Musial and Stanislaw A. Kucharski 11. An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets Johanna P. Carbone, Lan Cheng, Rolf H. Myhre, Devin Matthews, Henrik Koch and Sonia Coriani 12. Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach Luis Enrique Aguilar Suarez, R. K. Kathir, Enrico Siagri, Remco W. A. Havenith and Shirin Faraji 13. Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions Gabriel Breuil, Kaltrina Shehu, Elise Lognon, Sylvain Pitie, Benjamin Lasorne and Thibaud Etienne 14. Physisorption energy of H and H2 on clean Pt(111) as a useful surface energy reference in Quantum Monte Carlo calculation Rajesh O. Sharma and Philip E. Hoggan 15. Stability after confinement of the H atom Milagros F. Morcillo, Enrique F. Borja, Jose M. Alcaraz-Pelegrina and Antonio Sarsa

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詳細情報

• NII書誌ID(NCID): BB2897456X
• ISBN:
  • 9780128161746
• 出版国コード: us
• タイトル言語コード: eng
• 本文言語コード: eng
• 出版地: Cambridge, Mass.
• ページ数/冊数: xvii, 341 p.
• 大きさ: 24 cm
• 分類:
  • DC23 : 541.28
• 件名:
  • LCSH : Quantum chemistry
• 親書誌ID:
  • BA00658464