Basis Sets in Computational Chemistry

Eva Perlt

Mei 2021 · Lecture Notes in Chemistry Kitabu cha 107 · Springer Nature

Kitabu pepe

255

Kurasa

Ukadiriaji na maoni hayajahakikishwa Pata Maelezo Zaidi

Kuhusu kitabu pepe hiki

This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.

Kuhusu mwandishi

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.

Kadiria kitabu pepe hiki

Tupe maoni yako.

Kusoma maelezo

Simu mahiri na kompyuta vibao

Sakinisha programu ya Vitabu vya Google Play kwa ajili ya Android na iPad au iPhone. Itasawazishwa kiotomatiki kwenye akaunti yako na kukuruhusu usome vitabu mtandaoni au nje ya mtandao popote ulipo.

Kompyuta za kupakata na kompyuta

Unaweza kusikiliza vitabu vilivyonunuliwa kwenye Google Play wakati unatumia kivinjari cha kompyuta yako.

Visomaji pepe na vifaa vingine

Ili usome kwenye vifaa vya wino pepe kama vile visomaji vya vitabu pepe vya Kobo, utahitaji kupakua faili kisha ulihamishie kwenye kifaa chako. Fuatilia maagizo ya kina ya Kituo cha Usaidizi ili uhamishe faili kwenye visomaji vya vitabu pepe vinavyotumika.

Ripoti maudhui yanayokiuka sera