A momentum-projected variational wavefunction with low-rank electron-phonon factorization yields a scalable, translationally invariant method for computing polaron binding energies and band structures in the thermodynamic limit.
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Dynamical pseudopotentials with sum-over-poles representation reproduce all-electron scattering over wide energy ranges and enable a consistent many-body treatment of all-electron atoms, pseudo-atoms, and solids.
Calculations find a hidden chiral ferroelectric R3 ground state in silver niobate with natural optical activity comparable to quartz.
Photoexcitation of SnSe nucleates higher-symmetry semi-metallic phase domains within 200 fs, producing phase heterogeneity that suppresses long-range charge transport at high fluences.
In FeSe, in-plane uniaxial compression after nematic suppression induces a Lifshitz transition via Se pz-Fe dx2-y2 band crossing along Gamma-Z, increasing electronic dimensionality and suppressing superconductivity unlike out-of-plane compression.
A honeycomb lattice of Aza-3-Triangulene and 2-Triangulene molecules is predicted to form a half-metallic ferrimagnet with fully spin-polarized flat-band conduction, zero net magnetization, and 50 meV exchange couplings for room-temperature stability.
The work identifies two distinct topological phases in bond-alternating spin-1 nanographene chains and proposes two specific molecular candidates whose phases can be distinguished by inelastic electron tunneling spectroscopy.
First-principles calculations predict the Mo_Zn-V_O complex in ZnO as an optically addressable spin qubit with high quantum yield, small Huang-Rhys factor of ~5, and T2 ~4 ms limited by 0.035 ppm impurities.
citing papers explorer
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A Scalable Translationally Invariant Variational Theory of Ab Initio Polarons
A momentum-projected variational wavefunction with low-rank electron-phonon factorization yields a scalable, translationally invariant method for computing polaron binding energies and band structures in the thermodynamic limit.
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Dynamical pseudopotentials
Dynamical pseudopotentials with sum-over-poles representation reproduce all-electron scattering over wide energy ranges and enable a consistent many-body treatment of all-electron atoms, pseudo-atoms, and solids.
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The hidden ferroelectric chiral ground state of silver niobate
Calculations find a hidden chiral ferroelectric R3 ground state in silver niobate with natural optical activity comparable to quartz.
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Photoinduced phase heterogeneity and charge localization in SnSe
Photoexcitation of SnSe nucleates higher-symmetry semi-metallic phase domains within 200 fs, producing phase heterogeneity that suppresses long-range charge transport at high fluences.
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Uniaxial Compression-Induced Anisotropy and Electronic Dimensionality in the Iron-Based Superconductor FeSe
In FeSe, in-plane uniaxial compression after nematic suppression induces a Lifshitz transition via Se pz-Fe dx2-y2 band crossing along Gamma-Z, increasing electronic dimensionality and suppressing superconductivity unlike out-of-plane compression.
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Prediction of room-temperature two-dimensional $\pi$-electron half-metallic ferrimagnets
A honeycomb lattice of Aza-3-Triangulene and 2-Triangulene molecules is predicted to form a half-metallic ferrimagnet with fully spin-polarized flat-band conduction, zero net magnetization, and 50 meV exchange couplings for room-temperature stability.
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Two topological phases in exchange alternating spin-1 nanographene chains
The work identifies two distinct topological phases in bond-alternating spin-1 nanographene chains and proposes two specific molecular candidates whose phases can be distinguished by inelastic electron tunneling spectroscopy.
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Deep Spin Defects in Zinc Oxide for High-Fidelity Single-Shot Readout
First-principles calculations predict the Mo_Zn-V_O complex in ZnO as an optically addressable spin qubit with high quantum yield, small Huang-Rhys factor of ~5, and T2 ~4 ms limited by 0.035 ppm impurities.