Global ETD Search

First principles energy density and its applications to selected polar surfaces and interfaces

Chetty, NithayanathanUniversity of Illinois at Urbana-Champaign2011

… a Maxwell energy density which describes the long-range Coulomb interaction, a term that includes the exchange-correlation interaction, and other contributions that depend on the external potential.

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Microscopic Theory of Linear Response in Amorphous Materials

Cui, BingyuUniversity of Cambridge2020

… constants of α-quartz, taking into account the long-range Coulomb interaction. The nonaffine (softening) correction is found very large, such that the overall elastic constants are at least 3-4 times smaller than the affine Born-Huang estimate. Finally, I formulate the analytical expression of …

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Nonreciprocal Transport in Helical Superconducting Thin Films

NUNCHOT, NARATIPKyoto University2026

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First principles quantum Monte Carlo study of correlated electronic systems

Zheng, HuihuoUniversity of Illinois at Urbana-Champaign2016

… of VO2. Using this technique, we simulate the interactions between electrons explicitly, which allows for the metal-insulator transition to naturally emerge, importantly without ad-hoc adjustments. The QMC calculations show that the structural transition directly causes the metal-insulator …

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