Project Title

Project aims/abstract

This project requires the knowledge of the following:

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)

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

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

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

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).
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).