Complexity Reduction in Density Functional Theory: Locality in Space and Energy
arXiv:2301.06313 · doi:10.1063/5.0142652
Abstract
We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed Complexity Reduction Framework to assess the impact of basis set and functional choice on its measures of fragment quality and interaction. We further exploit the all electron representation to study system fragmentation in various energy envelopes. Building off this analysis, we propose two algorithms for computing the orbital energies of the Kohn-Sham Hamiltonian. We demonstrate these algorithms can efficiently be applied to systems composed of thousands of atoms and as an analysis tool that reveals the origin of spectral properties.
Accepted Manuscript
References in corpus (5)
- NWChem: Past, Present, and Future
- A Density Matrix-based Algorithm for Solving Eigenvalue Problems
- Challenges in Large Scale Quantum Mechanical Calculations
- Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations
- On-the-fly computation of frontal orbitals in density matrix expansions