Extending the wave-packet ansatz for Bloch electrons to include interband contributions and applying the time-dependent variational principle yields leading-order nonadiabatic corrections to the Lagrangian, including an energy-gap-renormalized quantum metric that recasts dynamics as geodesic motion.
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LDA outperforms other functionals for monovacancy formation energies in fcc metals, while the LAK meta-GGA yields the highest accuracy for interstitials in diamond silicon, approaching QMC benchmarks.
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Nonadiabatic Wave-Packet Dynamics: Nonadiabatic Metric, Quantum Geometry, and Gravitational Analogy
Extending the wave-packet ansatz for Bloch electrons to include interband contributions and applying the time-dependent variational principle yields leading-order nonadiabatic corrections to the Lagrangian, including an energy-gap-renormalized quantum metric that recasts dynamics as geodesic motion.
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Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
LDA outperforms other functionals for monovacancy formation energies in fcc metals, while the LAK meta-GGA yields the highest accuracy for interstitials in diamond silicon, approaching QMC benchmarks.