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 […]

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 […]

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 […]

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 […]

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, […]

Kavli Affiliate: Jeffrey B. Neaton | First 5 Authors: Stephen E. Gant, Stephen E. Gant, , , | 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, we use an ab initio Bethe-Salpeter equation approach […]

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 […]

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

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 […]