Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this paper, we explore alternatives to reduce the memory usage of splined orbitals without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. Finally, for production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE
- Grant/Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1423013
- Alternate ID(s):
- OSTI ID: 1418079
- Journal Information:
- Journal of Chemical Physics, Vol. 148, Issue 4; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
An efficient hybrid orbital representation for quantum Monte Carlo calculations
|
journal | August 2018 |
| QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids | text | January 2018 |
| An efficient hybrid orbital representation for quantum Monte Carlo calculations | text | January 2018 |
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