Quantum Monte-Carlo Programming: For Atoms, Molecules, Clusters, and Solids

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In one source, this textbook provides quick and comprehensive access to quantitative calculations in materials science. The authors address both newcomers as well as researchers who would like to become familiar with QMC in order to apply to their research. As such, they cover the basic theory required for applying the method, and describe how to transfer this knowledge into calculation. The book includes a series of problems of increasing difficulty with associated stand-alone programs which will be available for free download.

Table of Contents

• A First Monte-Carlo Example
• Variational Quantum-Monte-Carlo for a One-Electron System
• Two Electrons with Two Adiabatically Decoupled Nuclei: Hydrogen Molecule
• Three Electrons: Lithium Atom
• Many-Electron Confined Systems: Quantum Dot
• Many-Electron Atomic Aggregates: Lithium Cluster
• Infinite Number of Electrons: Lithium Solid
• Diffusion Quantum Monte-Carlo (DQMC)

Appendices

• The Interacting Classical Gas
• Two Electrons with Two Adiabatically Decoupled Nuclei: Hydrogen Molecule
• Three Electrons: Lithium Atom
• Many-Electron Periodic Systems: Lithium Solid

References

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