Title: NIST Validates Density Functional Theory for Materials Simulation
Summary:
The National Institute of Standards and Technology (NIST) has validated the accuracy of density functional theory (DFT) for simulating materials properties. DFT is widely used in quantum mechanics calculations for molecular and periodic structures.
Key points:
– NIST aims to determine the best DFT functionals and pseudopotentials for materials simulations
– The study will cover industrially-relevant materials systems
– Results will be shared through web databases, building on NIST’s existing CCCBDB infrastructure
– The research supports NIST’s Materials Genome Initiative efforts
The study will address critical questions about DFT’s performance, including:
– Which functional to use for accurate calculations
– Expected deviations from experimental values
– Best-performing pseudopotentials
– Differences between functionals and basis sets
– Functional performance on different materials systems
By validating DFT for materials simulations, NIST aims to develop more accurate and efficient tools for materials discovery and optimization, supporting the Materials Genome Initiative.
Source: https://www.nist.gov/programs-projects/validation-density-functional-theory-materials
Keywords: density functional theory, quantum mechanics, materials simulation
