Untitled genially

Julia Language

for electronic struture calculations

II LatinXChem - Twitter ConferenceFederal University of Santa CatarinaLetícia Maria Pequeno Madureira Group of Electronic Molecular Structure Supervisor: Giovanni Finoto Caramori September, 2021

Brief guide

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INDEX

METHODOLOGY

HARTREE-FOCK

JULIA LANG

REFERENCES

CONCLUSIONS

BENCHMARK

JULIA LANGUAGE

FASTER CODING

Motivations

A programming language is a formal code of communication that contains a set of instructions to generate a series of computer outputs through the implementation of algorithms. Nowadays, scientific computing is standing right to the next level of influence in knowledge discovery, aiming new theoretical analysis and time gain improving, accelerating the finding of new results in Chemistry, Biology, Physics, and Mathematics. In the last ten years, new programming languages have emerged, such as Julia, to improve scientific computation with better numerical programming tools and Machine Learning features. Thus, Julia Language was chosen to demonstrate the potential for accelerating electronic structure calculations (in this case Hartree Fock), ushering in a new phase for software development in chemistry, correlating syntactic ease with speed in a very versatile hybrid high-low-level language.

Python

Julia

Loop rates

The Python for loop take around 1.73 seconds to run, while Julia for loop lasted 2.00 ms, being almost 1000 times faster. Remembering that speeds depend on the processing resources of the machine, but still the results prove that Julia is faster than Python.

HARTREE-FOCK

SELF CONSISTENT FIELD THEORY

DENSITY MATRIX

CALCULATE POTENTIAL

GUESS WAVEFUNCTION

No

CONVERGENCE CRITERIA MET?

DENSITY MATRIX

SCHRÖDINGER EQUATION

COMPARISON

HARTREE-FOCK BENCHMARKING

HARTREE-FOCK

Linear Equation Systems

Linear Equation Systems

Timing Measures

Timing Measures

Basis Set

Basis Set

INITIAL RESULTS

JULIA BENCHMARKING

Run-time comparison

Relative Energies

Discussions

Apointments

• Julia Lang code is the fastest;
• Python Code is the laziest;
• Weak-electron molecules are better energetically described;
• The energy bars are nearby, but Python has the increased error.

moving forward

FUTURE PERSPECTIVES

PROCESS

RESEARCH INTENTIONS

USER FRIENDLY

Graphical interface interaction

FASTER USE

New integration methods benchmarking

WIDER USE

More basis set implementations

Aromatic parameters calculation

CHEMICAL INTERPRETER

ReFERENCES

THEORETICAL BASIS

A New Kid on the Block: Application of Julia to Hartree–Fock Calculations

- J. Chem. Theory Comput. 2020, 16, 8, 5006–5013

Modern quantum chemistry: introduction to advanced electronic structure theory

-Szabo, Attila, and Neil S. Ostlund. Courier Corporation, 2012.

Student-Friendly Guide to Molecular Integrals

- J. Chem. Educ. 2018, 95, 9, 1572–1578

THANKS