Ajwt3: Created page with "= Project Title = == Project aims/abstract == == Current state of the project and next steps == == Useful skills and knowledge == This project requires the knowledge of the following: === Theoretical === * Familiarity with the integral types of electronic structure theory (including their symmetries), and the efficient process of integral transformation * Basic notions of linear algebra, and matrix decomposition techniques * Understanding the mindset of scaling a..."

2025-09-09T11:08:40Z

Created page with "= Project Title = == Project aims/abstract == == Current state of the project and next steps == == Useful skills and knowledge == This project requires the knowledge of the following: === Theoretical === * Familiarity with the integral types of electronic structure theory (including their symmetries), and the efficient process of integral transformation * Basic notions of linear algebra, and matrix decomposition techniques * Understanding the mindset of scaling a..."

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= Project Title =

== Project aims/abstract ==

== Current state of the project and next steps ==

== Useful skills and knowledge ==
This project requires the knowledge of the following:

=== Theoretical ===
* Familiarity with the integral types of electronic structure theory (including their symmetries), and the efficient process of integral transformation
* Basic notions of linear algebra, and matrix decomposition techniques
* Understanding the mindset of scaling arguments (memory and computational)
* Understanding of Hartree-Fock and MP2 theory, and the basic notions of coupled cluster theory (derivation is not required)

=== Practical ===
* Basic understanding of the C++ syntax (or understanding the syntax of another programming language (e.g., Python) and willingness to explore how the other language works)
* Some familiarity with terminal commands, bash scripting, and the VI editor

== Learning outcomes ==

=== Theoretical ===
* Navigating electronic structure literature on integrals, and finding relevant information for understanding/implementation purposes
* Knowledge on existing approximation techniques that are extensively used in concurrent literature
* Understanding the context of fitting (where and why we use it in the methods we are interested in, and what the advantage/limitations of the proposed technique are)
* Knowledge on relevant statistical measures for performance testing

=== Practical ===
* Knowledge on C++ specific structures
* Familiarity and usage of the OpenMP/MPI parallelisation techniques in practice
* Efficiency optimisation of codes: using relevant matrix operation packages, and appropriate computational algorithms
* Efficient ways of dealing with test sets and extracting data (bash/Python scripting)
* Using Linux-based systems, computer clusters and schedulers

== Interesting references ==
# O. Vahtras, J. Almlöf, and M. W. Feyereisen, ''Chem. Phys. Lett.'' 213, 5–6, 514–518 (1993).
# M. Vose, ''IEEE Transactions on Software Engineering'' 17, 9, 972–975 (1991).
# [https://www.keithschwarz.com/darts-dice-coins/ Practical account on the alias method]
# T. Y. Takeshita, W. A. de Jong, D. Neuhauser, R. Baer, and E. Rabani, ''J. Chem. Theory Comput.'' 13, 4605–4610 (2017).

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