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II LatinXChem - Twitter ConferenceFederal University of Santa CatarinaLetícia Maria Pequeno MadureiraGroup of Electronic Molecular StructureSupervisor: Giovanni Finoto CaramoriSeptember, 2021

for electronic struture calculations

Julia Language

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Brief guide

INDEX

BENCHMARK

REFERENCES

METHODOLOGY

CONCLUSIONS

HARTREE-FOCK

JULIA LANG

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.

Julia

Python

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.

Loop rates

CONVERGENCE CRITERIA MET?

No

DENSITY MATRIX

SCHRÖDINGEREQUATION

CALCULATE POTENTIAL

DENSITYMATRIX

GUESSWAVEFUNCTION

SELF CONSISTENT FIELD THEORY

HARTREE-FOCK

HARTREE-FOCK

Linear Equation Systems

Basis Set

Timing Measures

Basis Set

Timing Measures

Linear Equation Systems

HARTREE-FOCK BENCHMARKING

COMPARISON

INITIAL RESULTS

JULIA BENCHMARKING

Run-time comparison

Relative Energies

Discussions

• 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.

Apointments

moving forward

FUTURE PERSPECTIVES

Aromatic parameters calculation

CHEMICAL INTERPRETER

Graphical interface interaction

USER FRIENDLY

New integration methods benchmarking

FASTER USE

More basis set implementations

WIDER USE

RESEARCH INTENTIONS

PROCESS

ReFERENCES

THEORETICAL BASIS

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

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

Student-Friendly Guide to Molecular Integrals

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

Modern quantum chemistry: introduction to advanced electronic structure theory

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

THANKS