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libKEDF: An accelerated library of kinetic energy density functionals.
Johannes M Dieterich1, William C Witt1, Emily A Carter2
1Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey, 08544-5263.
Journal of Computational Chemistry
|April 21, 2017
Summary
This study introduces libKEDF, an accelerated library for kinetic energy density functionals (KEDFs). It enables efficient, large-scale computations in materials science using orbital-free density functional theory (OFDFT).
Area of Science:
- Computational physics and chemistry
- Materials science and engineering
- Quantum mechanical simulations
Background:
- Kinetic energy density functionals (KEDFs) approximate electron kinetic energy from electron density.
- KEDFs are crucial for methods lacking direct orbital access, such as orbital-free density functional theory (OFDFT).
- Accelerating KEDF computations is vital for enabling large-scale simulations.
Discussion:
- Introduces libKEDF, a library featuring modern, accelerated kinetic energy density functional implementations.
- Focuses on nonlocal KEDFs and discusses implementation specifics for computational efficiency.
- Assesses the performance of KEDF implementations for systems with a large number of atoms.
Key Insights:
- libKEDF provides easy computational access to mesoscale phenomena.
- Utilizes a single computing node or GPU accelerator for OFDFT algorithms.
- Demonstrates the feasibility of large-scale simulations with KEDFs.
Outlook:
- libKEDF facilitates mesoscale chemical and materials science research.
- Enables broader application of OFDFT in computational studies.
- Supports advancements in electronic structure calculations and materials design.
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