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BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework
Leonardo Belpassi1, Matteo De Santis2, Harry M Quiney3
1Istituto di Scienze e Tecnologie Chimiche (SCITEC), Consiglio Nazionale delle Ricerche c/o Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy.
The Journal of Chemical Physics
|May 3, 2020
Summary
This study details computational advances in the BERTHA code, a leading four-component Dirac-Kohn-Sham (DKS) software. New parallelization, memory schemes, and a Python module enhance its usability for complex DKS calculations.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Theoretical Chemistry
Background:
- Four-component Dirac-Kohn-Sham (DKS) calculations are computationally intensive.
- The BERTHA code represents the state-of-the-art in DKS software.
- Advancements in computational methods are crucial for enabling larger and more complex molecular simulations.
Purpose of the Study:
- To present and review recent computational advancements in the BERTHA code.
- To improve the efficiency, usability, and applicability of four-component DKS calculations.
- To showcase new features including parallelization, memory management, density fitting, and a Python module.
Main Methods:
- Implementation of parallelization and memory distribution schemes.
- Integration of efficient 'density fitting' algorithms.
- Development of an OpenMP version of the BERTHA code and a berthmod Python module.
- Application of natural orbitals for chemical valence/charge displacement bonding analysis.
- Real-time time-dependent DKS implementation.
Main Results:
- Significant reduction in the computational burden of four-component DKS calculations.
- Enhanced usability and applicability of the BERTHA software through the OpenMP version and Python module.
- Demonstration of novel analysis techniques and real-time time-dependent DKS capabilities.
Conclusions:
- The recent computational advances have substantially improved the performance and accessibility of the BERTHA code.
- These enhancements facilitate more widespread and sophisticated applications of four-component DKS theory in chemistry and physics.
- The updated BERTHA software is poised to advance research in relativistic quantum chemistry.