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Results for “ORBITS”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Nematic superconductivity from selective orbital pairing in iron pnictide single crystals
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Cs 2 Fe 2 (MoO 4 ) 3 ─A Strongly Frustrated Magnet with Orbital Degrees of Freedom and Magnetocaloric Properties
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DMRG on Top of Plane-Wave Kohn–Sham Orbitals: A Case Study of Defected Boron Nitride
In this paper, we analyze the numerical aspects of the inherent multi reference density matrix renormalization group (DMRG) calculations on top of the periodic Kohn-Sham density functional theory using the complete active space approach. The potential of the framework is illustrated by studying hexagonal boron nitride nanoflakes embedding a charged single boron vacancy point defect by revealing a vertical energy spectrum with a prominent multireference character. We investigate the consistency of the DMRG energy spectrum from the perspective of sample size, basis size, and active space selection protocol. Results obtained from standard quantum chemical atom-centered basis calculations and plane-wave based counterparts show excellent agreement. Furthermore, we also discuss the spectrum of the periodic sheet which is in good agreement with extrapolated data of finite clusters. These results pave the way toward applying the DMRG method in extended correlated solid-state systems, such as point defect qubit in wide band gap semiconductors.
A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo
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Recommendation of Orbitals for G 0 W 0 Calculations on Molecules and Crystals
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Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group
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