Density Functional Theory Applied to Transition Metal Elements and binaries: Development Application and Results of the V-DM/16 Test Set
- Univ. of California, Santa Barbara, CA (United States)
- Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Density functional theory (DFT) is undergoing a shift from a descriptive to a predictive tool in the field of solid state physics, heralded by a spike in “high-throughput” studies. However, methods to rigorously evaluate the validity and accuracy of these studies is lacking, raising serious questions when simulation and experiment disagree. In response, we have developed the V-DM/16 test set, designed to evaluate the experimental accuracy of DFT’s various implementations for pe riodic transition metal solids. Our test set evaluates 26 transition metal elements and 80 transition metal alloys across three physical observables: lattice constants, elastic coefficients, and formation energy of alloys. Whether or not a functional can accurately evaluate the formation energy offers key insights into whether the relevant physics are being captured in a simulation, an especially impor tant question in transition metals where active d-electrons can thwart the accuracy of an otherwise well-performing functional. Our test set captures a wide variety of cases where the unique physics present in transition metal binaries can undermine the effectiveness of “traditional” functionals. By application of the V/DM-16 test set, we aim to better characterize the performance of existing functionals on transition metals, and to offer a new tool to rigorously evaluate the performance of new functionals in the future.
- Research Organization:
- Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 1562832
- Report Number(s):
- SAND-2016-9936R; 647998
- Country of Publication:
- United States
- Language:
- English
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