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Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

Hybridization of Atomic Orbitals II

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sp3d and sp3d 2 Hybridization

Hybridization of Atomic Orbitals I

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...

MO Theory and Covalent Bonding

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...

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Hückel's Rule Diagram of π MOs: Frost Circle

Hückel's Rule Diagram of π MOs: Frost Circle

The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so that...

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Related Experiment Video

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Parallel Fock matrix construction program for molecular orbital calculation--specific computer with a hierarchical

Hiroaki Umeda¹, Yuichi Inadomi, Hiroaki Honda

¹Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology, Umezono 1-1-1, Tsukuba, Ibaraki, Japan. h-umeda@aist.go.jp

Journal of Computational Chemistry

|August 30, 2008

Summary

A new parallel Fock matrix construction program was developed for hierarchical networks. This program achieves high parallelization efficiency on tree-structured systems using dynamic load balancing.

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Area of Science:

Computational Chemistry
High-Performance Computing

Background:

Molecular orbital calculations are computationally intensive.
Efficient parallelization is crucial for large-scale simulations on hierarchical networks.

Purpose of the Study:

To develop a parallel Fock matrix construction program for hierarchical networks.
To achieve high parallelization efficiency on specialized high-performance computing (EHPC) systems.

Main Methods:

Developed a parallel Fock matrix construction program.
Implemented a multilevel dynamic load-balancing scheme.
Integrated the routine into the GAMESS program on an EHPC system with a tree-structured network.

Main Results:

The parallel program demonstrated high parallelization efficiency.
Effective load balancing and communication localization were achieved on the tree-structured network.

Conclusions:

The developed parallel Fock matrix construction program is efficient for hierarchical networks.
The multilevel dynamic load-balancing scheme is effective for optimizing performance on tree-structured EHPC systems.