Annual reports in computational chemistry. Volume 17 /

Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Dixon, David A.
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam : Elsevier, 2021.
Temas:
Chemistry > Data processing.
Chemistry > Computer simulation.
Cheminformatics
Chimio-informatique.
Chimie > Simulation par ordinateur.
Chemistry > Computer simulation
Chemistry > Data processing
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Intro
  • Annual Reports in Computational Chemistry
  • Copyright
  • Contents
  • Contributors
  • Preface
  • Section A: Quantum Chemistry
  • Methodology
  • Chapter One: On the analytical evaluation of the pressure for the extreme-pressure polarizable continuum model (XP-PCM) ...
  • 1. Introduction
  • 2. The XP-PCM theory: Electronic energy, cavity step function
  • 3. The pressure: An analytical theory
  • 4. Compressed neon, argon, krypton atoms: The pressure and the confinement of the electron distribution
  • 2.3. The state-of-the-art implementation and software development toward scalable simulations
  • 3. Recent applications
  • 4. Potential future applications
  • 4.1. Quantum transport
  • 4.2. Double ionization and double electron attachment
  • 4.3. Fingerprint spectroscopy
  • 5. Conclusion
  • Acknowledgments
  • References
  • Chapter Three: Relativistic quantum theory and algorithms: A toolbox for modeling many-fermion systems in different scenarios
  • 1. Introduction
  • 2. Wavefunction calculation within the mean field approximation
  • 2.1. The Dirac-Hartree-Fock method
  • 2.2. Rotational invariant systems
  • 2.2.1. Coulomb and Yukawa potentials
  • 2.3. Computational methods for spherically symmetric systems
  • 3. Methods for polycentric, nonspherically symmetric, nonperiodic systems
  • 3.1. Gaussian functions
  • 3.2. Mono-electronic integrals
  • 3.3. Green�s function matrix elements
  • 3.4. The two-step recurrence relation of Gm(x)
  • 3.5. Bi-electronic integrals
  • 4. Radial functions and Gaussian basis set at work: Application to the electronic structure calculation of heavy-element ...

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