In YBaCuFeO5, disorder in a maximal-entropy mixed phase favors coherent dispersive spin waves with acoustic and optical branches rather than destroying them.
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Self-interaction correction to density-functional approximations for many-electron systems
12 Pith papers cite this work, alongside 19,338 external citations. Polarity classification is still indexing.
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Causal analysis of water MD simulations shows translational motions drive orientational dynamics in supercooled HDL but remain decoupled at ambient conditions, revealing an emergent arrow of time in fluctuation couplings.
A variational ab initio framework for electron and hole polarons that couples to all phonons, formulated as a nonlinear eigenvalue problem in Kohn-Sham and phonon bases and demonstrated on LiF and Li2O2 without supercells.
Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.
The paper proposes a three-axis framework to organize hybrid quantum-classical DFT approaches and shows embedding methods suit current noisy hardware better than linear algebra speedups.
Junction-level quantum interference governs magnetotransport in disordered low-dimensional networks, with positive MR tied to overlap length and negative MR to lattice-mismatched heterojunctions.
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.
Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.
DFT plus Monte Carlo simulations predict itinerant ferromagnetism with Tc exceeding 160 K in p-doped MoS2 monolayers at 9% V concentration.
SALMON 2.3 implements divide-and-conquer DFT ground-state initialization with orbital reconstruction, achieving linear scaling and enabling real-time TDDFT on systems up to 4134 atoms.
Dynamic charges in a qNEP model become essential at high temperatures for correctly predicting longitudinal optical phonon features and infrared reflectance in TiO2 via Green-Kubo MD.
NO2 adsorption on alpha-Fe2O3 transfers 0.72 electrons and quenches surface small polarons, suppressing polaronic conductivity and explaining sensor resistance increase.
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Hybrid Quantum-Classical Density Functional Theory: A Structured Framework
The paper proposes a three-axis framework to organize hybrid quantum-classical DFT approaches and shows embedding methods suit current noisy hardware better than linear algebra speedups.