Quantum Simulations of Materials and Biological Systems

  • Jun Zeng
  • Rui-Qin Zhang
  • Herbert R. Treutlein

Table of contents

  1. Front Matter
    Pages I-X
  2. Material Sciences

    1. Front Matter
      Pages 1-1
    2. Jessica Hermet, Carlo Adamo, Pietro Cortona
      Pages 3-15
    3. Hironori Hara, Yoshio Kato, Genki Ichinose, Stephan Irle
      Pages 53-68
    4. Ning Lu, Zhenyu Li
      Pages 69-84
  3. Biological Systems

    1. Front Matter
      Pages 85-85
    2. Lars Goerigk, Olle Falklöf, Charles A. Collyer, Jeffrey R. Reimers
      Pages 87-120
    3. Marcel Schmidt am Busch, Anne Lopes, David Mignon, Thomas Gaillard, Thomas Simonson
      Pages 121-140
  4. Back Matter
    Pages 195-197

About this book


Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems.

The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided.

Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries. 


Drug Design Drug Discovery Empirical Force Fields Molecular Dynamics Molecular Mechanics QM/MM Hybrid techniques Quantum Mechanics

Editors and affiliations

  • Jun Zeng
    • 1
  • Rui-Qin Zhang
    • 2
  • Herbert R. Treutlein
    • 3
  1. 1.Office G26Monash UniversityParkvilleAustralia
  2. 2.Department of Physics & Material ScienceCity University of Hong KongHong Kong SARChina, People's Republic
  3. 3.Office G26Monash UniversityParkvilleAustralia

Bibliographic information