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SHarmonic: Una implementación rápida y precisa de armónicos esféricos para cálculos de estructura electrónica

Xavier Andrade¹, Jacopo Simoni², Yuan Ping^2,3,4

¹Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94550, USA.

The Journal of chemical physics

|February 24, 2026

Resumen

SHarmonic ofrece una implementación precisa y eficiente de armónicos esféricos para cálculos de estructura electrónica. Esta biblioteca de código abierto acelera significativamente las computaciones, especialmente en GPUs.

Sus antecedentes:

Los armónicos esféricos son cruciales para los cálculos de estructura electrónica.
Las implementaciones existentes pueden ser computacionalmente intensivas y complejas.
El cálculo preciso y eficiente de los armónicos esféricos es esencial para avanzar en los métodos computacionales.

Conclusiones:

SHarmonic presenta un avance significativo en el cálculo de armónicos esféricos para la ciencia computacional.
Su eficiencia y facilidad de uso pueden acelerar la investigación en la teoría de la estructura electrónica.
La naturaleza de código abierto promueve una mayor adopción y desarrollo en el campo.

Palabras clave:

armónicos esféricos cálculos de estructura electrónica computación de alto rendimiento aceleración por GPU física computacional química cuántica ciencia de materiales

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