Tootfinder

Efficient GPU-Accelerated Training of a Neuroevolution Potential with Analytical Gradients
Hongfu Huang, Junhao Peng, Kaiqi Li, Jian Zhou, Zhimei Sun
https://arxiv.org/abs/2507.00528

Efficient GPU-Accelerated Training of a Neuroevolution Potential with Analytical Gradients
Machine-learning interatomic potentials (MLIPs) such as neuroevolution potentials (NEP) combine quantum-mechanical accuracy with computational efficiency significantly accelerate atomistic dynamic simulations. Trained by derivative-free optimization, the normal NEP achieves good accuracy, but suffers from inefficiency due to the high-dimensional parameter search. To overcome this problem, we present a gradient-optimized NEP (GNEP) training framework employing explicit analytical gradients and t…

Quantum-Centric Alchemical Free Energy Calculations
Milana Bazayeva, Zhen Li, Danil Kaliakin, Fangchun Liang, Akhil Shajan, Susanta Das, Kenneth M. Merz Jr
https://arxiv.org/abs/2506.20825

Quantum-Centric Alchemical Free Energy Calculations
In the present work, we present a hybrid quantum-classical workflow aimed at improving the accuracy of alchemical free energy (AFE) predictions by incorporating configuration interaction (CI) simulations using the book-ending correction method. This approach applies the Multistate Bennett Acceptance Ratio (MBAR) over a coupling parameter λ to smoothly transition the system from molecular mechanics (MM) (λ = 0) to a quantum mechanics (QM) (λ = 1) description. The resulting correction is then …

Controlling Enhancement of Transmitted Goos-H\"anchen Shifts: From Symmetric to Unidirectional
Zhuolin Wu, Weiming Zhen, Zhi-Cheng Ren, Xi-Lin Wang, Hui-Tian Wang, Jianping Ding
https://arxiv.org/abs/2506.16913

Controlling Enhancement of Transmitted Goos-Hänchen Shifts: From Symmetric to Unidirectional
Since the discovery of the Goos-Hänchen (GH) shift in the 1940s, its deep connections to Fourier transforms and causality have led to widespread interest and applications in optics, acoustics, and quantum mechanics. Control of the shift involves both its magnitude and direction. Although resonance-enhanced GH shift under reflection has significantly expanded and facilitated its observation and application, implementations in transmission scenarios remain scarce. More importantly, discussions o…

The Goldilocks zone of governing technology: Leveraging uncertainty for responsible quantum practices
Miriam Meckel, Philipp Hacker, Lea Steinacker, Aurelija Lukoseviciene, Surjo R. Soekadar, Jacob Slosser, Gina-Maria Poehlmann
https://arxiv.org/abs/2507.12957

The Goldilocks zone of governing technology: Leveraging uncertainty for responsible quantum practices
Emerging technologies challenge conventional governance approaches, especially when uncertainty is not a temporary obstacle but a foundational feature as in quantum computing. This paper reframes uncertainty from a governance liability to a generative force, using the paradigms of quantum mechanics to propose adaptive, probabilistic frameworks for responsible innovation. We identify three interdependent layers of uncertainty--physical, technical, and societal--central to the evolution of quantu…

Adaptive Job Scheduling in Quantum Clouds Using Reinforcement Learning
Waylon Luo (Kent State University), Jiapeng Zhao (Cisco), Tong Zhan (Meta), Qiang Guan (Kent State University)
https://arxiv.org/abs/2506.10889

Adaptive Job Scheduling in Quantum Clouds Using Reinforcement Learning
Present-day quantum systems face critical bottlenecks, including limited qubit counts, brief coherence intervals, and high susceptibility to errors-all of which obstruct the execution of large and complex circuits. The advancement of quantum algorithms has outpaced the capabilities of existing quantum hardware, making it difficult to scale computations effectively. Additionally, inconsistencies in hardware performance and pervasive quantum noise undermine system stability and computational accu…

Quantum phase transition driven by competing intralayer and interlayer hopping of Ni-$d_{3z^2-r^2}$ orbitals in bilayer nickelates
Xiaoyu Zhu, Wei Qin, Ping Cui, Zhenyu Zhang
https://arxiv.org/abs/2507.11169

Quantum phase transition driven by competing intralayer and interlayer hopping of Ni-$d_{3z^2-r^2}$ orbitals in bilayer nickelates
Bilayer nickelates exhibit high-temperature superconductivity under proper hydrostatic pressure or epitaxial strain, signifying the emergence of quantum phase transitions whose physical mechanisms remain unclear. Using a minimal bilayer Hubbard model incorporating only the essential Ni-$d_{3z^2-r^2}$ orbitals, we demonstrate that a phase transition naturally arises from tuning the ratio of intralayer to interlayer hopping amplitudes. The transition point separates regimes with a rich interplay …

Unveiling Zn incorporation in CuInS$_2$ quantum dots: X-ray and optical analysis of doping effects, structural modifications and surface passivation
Andr\'es Burgos-Caminal, Brener R. C. Vale, Andr\'e F. V. Fonseca, Juan F. Hidalgo, Elisa P. P. Collet, L\'azaro Garc\'ia, V\'ictor Vega-Mayoral, Sa\"ul Garcia-Orrit, Iciar Arnay, Juan Cabanillas-Gonz\'alez, Laura Simonelli, Ana Fl\'avia Nogueira, Marco Ant\^onio Schiavon, Thomas J. Penfold, Lazaro A. Padil…

Unveiling Zn incorporation in CuInS$_2$ quantum dots: X-ray and optical analysis of doping effects, structural modifications and surface passivation
Quantum dots (QDs) exhibit unique properties arising from their reduced size and quantum confinement effects, including exceptionally bright and tunable photoluminescence. Among these, CuInS$_{2}$ QDs have gained significant attention owing to their remarkable broadband emission, making them highly desirable for various optoelectronic applications requiring efficient luminescent nanomaterials. However, maximizing radiative recombination in CuInS$_{2}$ QDs often necessitates minimizing intragap …