Basis Sets in Computational Chemistry -
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Présentation Basis Sets In Computational Chemistry Format Broché
- Livre Physique - Chimie
Résumé :
An Introduction and Overview of Basis Sets for Molecular and Solid-state Calculations.- Slater-type Orbitals.- Local Orbitals in Quantum Chemistry.- ...
Biographie: Eva Perlt studied chemistry in Leipzig and received her Ph.D. in the group of Barbara Kirchner in 2011 working in the field of statistical thermodynamics as well as basis sets for ab initio molecular dynamics simulations. Since 2018, Eva Perlt has been a postdoctoral researcher in the group of Filipp U. Furche at the University of California, Irvine. Her research focus changed to the investigation of nuclear quantum effects and Beyond Born-Oppenheimer approaches. She deals with non-adiabatic molecular dynamics to investigate photochemical processes. Additionally, she is working on the development of nuclear wavefunction methods to treat light nuclei as quantum particles. In 2015, she was awarded the Sigrid Peyerimhoff prize for young scientists.
Sommaire:
An introduction to discretization error analysis for computational chemists.- Basis Sets for Correlated Methods.- Gaussian Basis Sets for Solid State Calculations.- Basis Sets for Heavy Atoms.- Adaptable Gaussian Bases for Quantum Dynamics of the Nuclei....