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

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

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...

Πλήρης περιγραφή

Λεπτομέρειες βιβλιογραφικής εγγραφής
Άλλοι συγγραφείς: Hoggan, Philip E. (Επιμελητής έκδοσης), Ancarani, L. U. (Επιμελητής έκδοσης)
Μορφή: Ηλ. βιβλίο
Γλώσσα:English
Έκδοση: Cambridge, MA : Academic Press, an imprint of Elsevier, 2019.
Σειρά:Advances in quantum chemistry ; v. 79.
Θέματα:
Quantum chemistry.
Electronic books.
Διαθέσιμο Online:Full Text via HEAL-Link
Πίνακας περιεχομένων:
  • Section 1: Review: 1. Computing accurate molecular properties in real space using multiresolution analysis / Florian A. Bischoff.
  • Section 2: Methodology: 2. Hypergeometric orthogonal polynomials as expansion basis sets for atomic and molecular orbitals : the Jacobi ladder / Cecilia Coletti, Vincenzo Aquilanti, Federico Palazzetti
  • 3. Two-dimensional Sturmian basis set for bound state calculations / Juan Martín Randazzo, Lorenzo Ugo Ancarani
  • 4. Normalizing cluster wavefunctions in the interstitial region within the muffin-tin approximation / Daniel Gebremedhin, Charles Weatherford, Brian Wilson
  • 5. Self-consistent electron-nucleus cusp correction for molecular orbitals / Pierre-François Loos, Anthony Scemama, Michel Caffarel.
  • Section 3: Atomic and molecular electronic structure: 6. Configuration interaction study of the 3P ground and low-lying states of the boron anion. The boron electron affinity / María Belén Ruiz
  • 7. Advances in approximate natural orbital functional theory / Ion Mitxelena, Mario Piris, Jesus M. Ugalde
  • 8. Collision processes using effective potentials / Alejandra M.P. Mendez, Darío M. Mitnik, Jorge E. Miraglia
  • 9. Unified construction of Fermi, Pauli and exchange-correlation potentials / Viktor N. Staroverov, Egor Ospadov
  • 10. Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method / Artur Lisoń, Monika Musiał, Stanisław A. Kucharski.
  • Section 4: Excited states and other applications: 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, 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, Shirin Faraji
  • 13. Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions / Gabriel Breuil, Kaltrina Shehu, Elise Lognon, Sylvain Pitié, Benjamin Lasorne, 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, Philip E. Hoggan
  • 15. Stability after confinement of the H atom / Milagros F. Morcillo, Enrique F. Borja, José M. Alcaraz-Pelegrina, Antonio Sarsa.

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