Partition functions are ubiquitous in physics: They are important in determining the thermodynamic properties of many-body systems and in understanding their phase transitions. As shown by Lee and Yang, analytically continuing the partition function to the complex plane allows us to obtain its zeros and thus the entire function. Moreover, the scaling and nature of these zeros can elucidate phase transitions. Here, we show how to find partition function zeros on noisy intermediate-scale trapped-ion quantum computers in a scalable manner, using the XXZ spin chain model as a prototype, and observe their transition from XY-like behavior to Ising-like behavior as a function of the anisotropy. While quantum computers cannot yet scale to the thermodynamic limit, our work provides a pathway to do so as hardware improves, allowing the future calculation of critical phenomena for systems beyond classical computing limits.
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http://dx.doi.org/10.1126/sciadv.abf2447 | DOI Listing |
Biomed Phys Eng Express
January 2025
Xi'an Jiaotong University, No.28 Xianning West Road, Xi'an, Shaanxi 710049, P.R. China, Xi'an, 710049, CHINA.
The optimal method for three-dimensional thermal imaging within cells involves collecting intracellular temperature responses while simultaneously obtaining corresponding 3D positional information. Current temperature measurement techniques based on the photothermal properties of quantum dots face several limitations, including high cytotoxicity and low fluorescence quantum yields. These issues affect the normal metabolic processes of tumor cells.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada.
We present an algorithm that combines quantum scattering calculations with probabilistic machine-learning models to predict quantum dynamics rate coefficients for a large number of state-to-state transitions in molecule-molecule collisions much faster than with direct solutions of the Schrödinger equation. By utilizing the predictive power of Gaussian process regression with kernels, optimized to make accurate predictions outside of the input parameter space, the present strategy reduces the computational cost by about 75%, with an accuracy within 5%. Our method uses temperature dependences of rate coefficients for transitions from the isolated states of initial rotational angular momentum j, determined via explicit calculations, to predict the temperature dependences of rate coefficients for other values of j.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
UK Catalysis Hub, Research Complex at Harwell, Science and Technology Facilities Council, Rutherford Appleton Laboratory, OX11 0FA, UK.
Methanol adsorption isotherms of fresh f-ZSM-5 and steamed s-ZSM-5 (Si/Al ≈ 40) are investigated experimentally at room temperature under equilibrium and by grand canonical Monte Carlo (GCMC) simulations with the aim of understanding the adsorption capacity, geometry and sites as a function of steam treatment (at 573 K for 24 h). Methanol adsorption energies calculated by GCMC are complemented by density functional theory (DFT) employing both periodic and quantum mechanics/molecular mechanics (QM/MM) techniques. Physical and textural properties of f-ZSM-5 and s-ZSM-5 are characterised by diffuse reflectance infrared Fourier transformed spectroscopy (DRIFTS) and N-physisorption, which form a basis to construct models for f-ZSM-5 and s-ZSM-5 to simulate methanol adsorption isotherms by GCMC.
View Article and Find Full Text PDFACS Nano
January 2025
Peter Grünberg Institut (PGI-9), Forschungszentrum Jülich, 52425 Jülich, Germany.
The combination of an ordinary s-type superconductor with three-dimensional topological insulators creates a promising platform for fault-tolerant topological quantum computing circuits based on Majorana braiding. The backbone of the braiding mechanism are three-terminal Josephson junctions. It is crucial to understand the transport in these devices for further use in quantum computing applications.
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