Static homogeneous strain generates symmetry-allowed conjugate fields for ferroaxial order, verified by DFT in Na2BaMg(PO4)2 showing cubic strain scaling and sin6θ angular dependence.
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α-(BETS)₂AuCl₂ is identified as an ambient-pressure quasi-3D massive Dirac semimetal via transport signatures and first-principles calculations.
A Bethe-Salpeter-style secular equation using DFPT phonons and electron-phonon matrix elements computes polaron wavefunctions, formation energies, and spectra seamlessly for large and small polarons in LiF and Li2O2 without supercells.
lrLOSC corrects delocalization error in DFT for materials, predicting fundamental gaps of eleven materials to within 0.22 eV while providing a nonzero total-energy correction.
Extension of dual localization produces space-and-energy localized Wannier functions that yield frontier orbitals in silicon, ethylene, and copper.
citing papers explorer
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Piezoaxial coupling for strain-selected ferroaxial domain control
Static homogeneous strain generates symmetry-allowed conjugate fields for ferroaxial order, verified by DFT in Na2BaMg(PO4)2 showing cubic strain scaling and sin6θ angular dependence.
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Ambient-Pressure Organic Dirac Electron State in $\alpha$-(BETS)$_2$AuCl$_2$
α-(BETS)₂AuCl₂ is identified as an ambient-pressure quasi-3D massive Dirac semimetal via transport signatures and first-principles calculations.
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Polarons from first principles, without supercells
A Bethe-Salpeter-style secular equation using DFPT phonons and electron-phonon matrix elements computes polaron wavefunctions, formation energies, and spectra seamlessly for large and small polarons in LiF and Li2O2 without supercells.
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Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
lrLOSC corrects delocalization error in DFT for materials, predicting fundamental gaps of eleven materials to within 0.22 eV while providing a nonzero total-energy correction.
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Wannier Functions Dually Localized in Space and Energy
Extension of dual localization produces space-and-energy localized Wannier functions that yield frontier orbitals in silicon, ethylene, and copper.