Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals.
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DOI: 10.1021/acs.jctc.0c00960
Abstract: We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based on the localized resolution… read more here.
Keywords: implementation; functional calculations; efficient hybrid; calculations large ... See more keywords