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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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.
Symmetry and first-principles analysis of 2D buckled honeycomb phonons identifies nine topological phases but places real Si, Ge, P, As, Sb crystals in the trivial phase, with Monte Carlo showing why topological realizations are physically constrained.
citing papers explorer
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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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Topological phonon analysis of the 2D buckled honeycomb lattice: an application to real materials
Symmetry and first-principles analysis of 2D buckled honeycomb phonons identifies nine topological phases but places real Si, Ge, P, As, Sb crystals in the trivial phase, with Monte Carlo showing why topological realizations are physically constrained.