Accurate and efficient linear-scaling framework for hybrid DFT in finite-gap systems

By admixing a fraction of exact exchange (EXX), hybrid DFT provides a more accurate and reliable description of electronic structure than traditional semi-local DFT (density functional theory). However, the conventional reciprocal-space EXX evaluation is cubic scaling and computationally demanding (typically 10x–100x more expensive than semi-local DFT), which limits the applicability of hybrid DFT. To overcome this bottleneck, we have developed an accurate linear-scaling approach that exploits the sparsity of the EXX interaction using a localized representation of the occupied space. For crystalline systems with general k-point sampling, further optimization can be made to exploit both locality and periodicity.

Date
Location
Amos Eaton 215
Speaker: Ju-an Zhang from Cornell University
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