Multiconfiguration Hartree-Fock Method

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In summary, the conversation discusses the use of the Grasp2K relativistic atomic structure package and the search for good sources of information on the Hartree-Fock method. Recommendations for books on relativistic quantum theory and computational chemistry are given, with specific mentions of "Intermediate Quantum Mechanics" by Bethe and "Relativistic Quantum Theory of Atoms and Molecules: Theory and Computation" by I.P. Grant. The conversation also briefly mentions using the GRASP2K code and struggles with obtaining a converged OL type wave function for a specific system.
  • #1
Kazza_765
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I'll be using the Grasp2K relativistic atomic structure package this year, and I'm trying to find some good sources of information on the Hartree-Fock method. I'm having trouble getting my head around some of the finer points, so I figure the best thing to do is get my hands on as many sources as possible. So far Physics of Atoms and Molecules by Bransden and Joachain has been quite useful, but the more sources the better. If anyone here has come across something good I would greatly appreciate any recommendations.

Thanks.
 
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  • #2
Bethe goes over Hartree-Fock in some detail in his book:

"Intermediate Quantum Mechanics"

I like it.
 
  • #3
For the sake of completeness, in case anyone needs a reference in the future, I found that the following book is an absolutely must have for any relativistic atomic structure calculations, and also provides the most thorough coverage of Dirac-Hartree-Fock theory.

Relativistic Quantum Theory of Atoms and Molecules: Theory and Computation, by I.P. Grant

https://www.amazon.com/dp/0387346716/?tag=pfamazon01-20
 
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Kazza_765 said:
For the sake of completeness, in case anyone needs a reference in the future, I found that the following book is an absolutely must have for any relativistic atomic structure calculations, and also provides the most thorough coverage of Dirac-Hartree-Fock theory.

Relativistic Quantum Theory of Atoms and Molecules: Theory and Computation, by I.P. Grant

https://www.amazon.com/dp/0387346716/?tag=pfamazon01-20

ahh. Thank you very much. I have an old review article by Grant ("Relativistic Calculations of Atomic Structure") that I use a lot for relativistic matrix elements, but I didn't know that he wrote a book.
 
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  • #5
You may also find helpful the chapters written by Grant in the book,

Methods in Computational Chemistry, Volume 2, Relativistic Effects in Atoms and Molecules.
 
  • #6
Hi ... I am also using GRASP2k code to get multi configuration wave function for Li- 1s2, (2s2+ 2p-2 + 2p+2). I am struggling to get a converged OL type wave function for this system. Have anybody succeeded in this?.. If yes, can you share with me the procedure?

Thanking you in Advance.
 
  • #7
Hello it is gulubik who is trying to use GRASP2K. Is it possible to use this program via windows?
 

What is the Multiconfiguration Hartree-Fock (MCHF) method?

The Multiconfiguration Hartree-Fock (MCHF) method is a computational approach used in quantum chemistry to calculate the electronic structure and properties of atoms and molecules. It is based on the Hartree-Fock method, which assumes that the electrons in a system move independently in the average field created by the other electrons and the nucleus. The MCHF method extends this by allowing for multiple configurations of electron arrangements, resulting in improved accuracy and flexibility in describing electronic wavefunctions.

How does the MCHF method differ from traditional Hartree-Fock calculations?

The traditional Hartree-Fock method considers only a single configuration of electron arrangements, known as the reference configuration. In contrast, the MCHF method takes into account multiple configurations, allowing for a more accurate representation of the electronic wavefunction. This is especially important for systems with complex electron interactions, such as atoms with many electrons or molecules with multiple bonds.

What are the advantages of using the MCHF method?

The MCHF method offers several advantages compared to traditional Hartree-Fock calculations. It allows for a more accurate description of electronic wavefunctions, which can lead to improved calculations of properties such as energy levels and transition probabilities. It also offers flexibility in choosing the configurations to include, making it well-suited for studying a wide range of systems and phenomena.

What are some applications of the MCHF method?

The MCHF method has been used in a variety of areas, including atomic and molecular spectroscopy, quantum chemistry, and astrophysics. It has been applied to study properties of atoms and molecules, such as energy levels, transition probabilities, and electron affinities. It has also been used to investigate the effects of external fields on atomic and molecular systems, and to calculate properties of highly excited states that are not easily accessible by other methods.

What are the limitations of the MCHF method?

Like any computational method, the MCHF method has its limitations. It can be computationally demanding and requires significant computational resources, especially for larger systems. It also relies on certain assumptions and approximations, which may introduce errors in the calculations. Additionally, the accuracy of the results depends on the choice of configurations included and the level of theory used.

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