Zobacz książki o podobnej tematyce

Więcej informacji o Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions

• Dane szczegółowe
• Opis
• Ulubione w innej kategorii

Za ten zakup dostaniesz 150 punkty

Opis

Analytic gradients of electronic eigenvalues require one calculation per nuclear geometry, compared to 3n calculations for finite difference methods, where n is the number of nuclei. Analytic non-adiabatic derivative coupling terms, which are calculated in a similar fashion, are used to remove non-diagonal contributions to the kinetic energy operator, leading to more accurate nuclear dynamics calculations than those that employ the Born-Oppenheimer approximation and assume off-diagonal contributions are zero. The current methods and underpinnings for calculating both of these quantities for MRCI-SD wavefunctions in COLUMBUS are reviewed. Before this work, these methods were not available for wavefunctions of a relativistic MRCI-SD Hamiltonian. A formalism for calculating the density matrices, analytic gradients, and analytic derivative coupling terms for those wavefunctions is presented. The results of a sample calculation using a Stuttgart basis for K He are presented.

Szczegóły książki

Kategoria Książki po angielsku Society & social sciences Education

• Pełny tytuł: Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions
• Autor: Lachlan T Belcher
• Język: Angielski
• Oprawa: Miękka
• Liczba stron: 230
• EAN: 9781288315710
• ISBN: 9781288315710
• ID: 08243204
• Wydawca: Biblioscholar
• Waga: 417 g
• Wymiary: 246 × 189 × 12 mm
• Data wydania: 19. November 2012

Ulubione w innej kategorii

---

---

---