Accurate Point Defect Energy Levels from Non-Empirical Screened Range-Separated Hybrid Functionals: the Case of Native Vacancies in ZnO

Posted by dbos Berkeley, This Week: Nanoscience

Kavli Affiliate: Jeffrey B. Neaton | First 5 Authors: Sijia Ke, Stephen E. Gant, Leeor Kronik, Jeffrey B. Neaton, | Summary: We use density functional theory (DFT) with non-empirically tuned screened range-separated hybrid (SRSH) functionals to calculate the electronic properties of native zinc and oxygen vacancy point defects in ZnO, and we predict their defect […]


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Towards High-Voltage Cathodes for Zinc-Ion Batteries: Discovery Pipeline and Material Design Rules

Posted by dbos Berkeley, This Week: Nanoscience

Kavli Affiliate: Kristin A. Persson | First 5 Authors: Roberta Pascazio, Qian Chen, Haoming Howard Li, Aaron D. Kaplan, Kristin A. Persson | Summary: Efficient energy storage systems are crucial to address the intermittency of renewable energy sources. As multivalent batteries, Zn-ion batteries (ZIBs), while inherently low voltage, offer a promising low cost alternative to […]


Continue.. Towards High-Voltage Cathodes for Zinc-Ion Batteries: Discovery Pipeline and Material Design Rules

Statistics of velocity gradient and vortex sheet structures in polymeric turbulent von K{á}rm{á}n swirling flow

Posted by dbos Berkeley, Nanoscience, Uncategorized

Kavli Affiliate: Feng Wang | First 5 Authors: Feng Wang, Yi-Bao Zhang, Ping-Fan Yang, Heng-Dong Xi, | Summary: Investigations into the effects of polymers on small-scale statistics and flow patterns were conducted in a turbulent von Karman swirling (VKS) flow. We employed the tomographic particle image velocimetry (Tomo-PIV) technique to obtain full information on three-dimensional […]


Continue.. Statistics of velocity gradient and vortex sheet structures in polymeric turbulent von K{á}rm{á}n swirling flow

Cross-functional transferability in universal machine learning interatomic potentials

Posted by dbos Berkeley

Kavli Affiliate: Kristin A. Persson | First 5 Authors: Xu Huang, Bowen Deng, Peichen Zhong, Aaron D. Kaplan, Kristin A. Persson | Summary: The rapid development of universal machine learning interatomic potentials (uMLIPs) has demonstrated the possibility for generalizable learning of the universal potential energy surface. In principle, the accuracy of uMLIPs can be further […]


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Fault-tolerant correction-ready encoding of the [[7,1,3]] Steane code on a 2D grid

Posted by dbos Berkeley

Kavli Affiliate: Birgitta Whaley | First 5 Authors: Andrea Rodriguez-Blanco, Ho Nam Nguyen, K. Birgitta Whaley, , | Summary: Practical quantum computation heavily relies on the ability to perform quantum error correction in a fault-tolerant manner. Fault-tolerant encoding is a critical first step, and careful consideration of the error correction cycle that follows is essential […]


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Towards Calibrating Financial Market Simulators with High-frequency Data

Posted by klaurent Berkeley

Kavli Affiliate: Feng Wang | First 5 Authors: Peng Yang, Junji Ren, Feng Wang, Ke Tang, | Summary: The fidelity of financial market simulation is restricted by the so-called "non-identifiability" difficulty when calibrating high-frequency data. This paper first analyzes the inherent loss of data information in this difficulty, and proposes to use the Kolmogorov-Smirnov test […]


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A dual-scale stochastic analysis framework for creep failure considering microstructural randomness

Posted by klaurent Berkeley

Kavli Affiliate: Xiang Zhang | First 5 Authors: Weichen Kong, Yanwei Dai, Xiang Zhang, Yinghua Liu, | Summary: Creep failure under high temperatures is a complex multiscale and multi-mechanism issue involving inherent microstructural randomness. To investigate the effect of microstructures on the uniaxial/multiaxial creep failure, a dual-scale stochastic analysis framework is established to introduce the […]


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Ultrafast Spontaneous Exciton Dissociation via Phonon Emission in BiVO$_4$

Posted by klaurent Berkeley

Kavli Affiliate: Jeffrey B. Neaton | First 5 Authors: Stephen E. Gant, Antonios M. Alvertis, Christopher J. N. Coveney, Jonah B. Haber, Marina R. Filip | Summary: Monoclinic bismuth vanadate (m-BiVO$_4$) is a promising indirect band gap semiconductor for photoelectrochemical water splitting, yet the characteristics of its low-lying photoexcitations, or excitons, remain poorly understood. Here, […]


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Exponential quantum speedups in quantum chemistry with linear depth

Posted by dbos Berkeley

Kavli Affiliate: Birgitta Whaley | First 5 Authors: Oskar Leimkuhler, K. Birgitta Whaley, , , | Summary: We prove classical simulation hardness, under the generalized $mathsf{P}neqmathsf{NP}$ conjecture, for quantum circuit families with applications in near-term quantum chemical ground state estimation. The proof exploits a connection to particle number conserving matchgate circuits with fermionic magic state […]


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Predicting performance-related properties of refrigerant based on tailored small-molecule functional group contribution

Posted by dbos Berkeley

Kavli Affiliate: Xiang Zhang | First 5 Authors: Peilin Cao, Ying Geng, Nan Feng, Xiang Zhang, Zhiwen Qi | Summary: As current group contribution (GC) methods are mostly proposed for a wide size-range of molecules, applying them to property prediction of small refrigerant molecules could lead to unacceptable errors. In this sense, for the design […]


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