Ab Initio Calculations: Methods and Applications

  • Publication Year: 2018
  • ISBN: 9781773610870
  • Price: $160
  • Publisher: Delve Publishing
  • Binding Type: Hardcover

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This book provides an overview of the most used ab initio quantum methods and their applications in different fields. The methods Hartree–Fock, Moller–Plesset Perturbation theory and Coupled Cluster theory are discussed. Both their accuracy and computational performance are summarized in the first part of the book. The rest of the book is emphasizing on the significant advances in the implementation of the ab initio methods in the last years.

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Maria Velinova is Ph.D. holder in Quantum chemistry at the University of Sofia since April 2012. Her major research experience is in the field of Computational Chemistry, especially in statistical mechanics methods applied to different sorts of biomolecules. Member of the Laboratory of Quantum and Computational Chemistry at the University of Sofia.