Ab Initio Effective Potentials for Atoms of the First Three Rows of the Periodic Table (Classic Reprint) - Hardcover

Sid Topiol

9780484562638: Ab Initio Effective Potentials for Atoms of the First Three Rows of the Periodic Table (Classic Reprint)

Hardcover

ISBN 10: 0484562630 ISBN 13: 9780484562638

Publisher: Forgotten Books, 2018

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Cut computation time without sacrificing accuracy in atomic simulations.

This book presents a practical approach to modeling atoms by focusing on valence electrons while simplifying the treatment of core electrons. It explains how effective and model potentials can dramatically reduce the size of calculations and the resources required, without losing essential accuracy.

The work surveys pseudopotentials, effective potentials, and related methods, showing how to replace all‑electron problems with streamlined, valence‑focused Hamiltonians. It includes theoretical background, comparisons to full Hartree–Fock results, and a series of tested potentials for the first three rows of the periodic table. Practical data, tests, and basis sets are provided to help readers apply these techniques in real calculations.

Understand the difference between pseudopotentials and model/effective potentials and when each is useful.
See how core orbitals are kept orthogonal and how tail regions of valence orbitals are accurately described.
Learn about real‑world tests comparing full SCF results with effective potentials for various states and elements.
Access data like basis exponents, potential forms, and example results for elements from Li to Zn, including transition metals.

Ideal for researchers and students who want a practical, data‑driven guide to faster electronic structure calculations.

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