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Least-squares tensor hypercontraction (LS-THC) has received some attention in recent years as an approach to reduce the significant computational costs of wave function-based methods in quantum chemistry. However, previous work has demonstrated that LS-THC factorization performs disproportionately worse in the description of wave function components (e.g.

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Cost-Reference Particle Filter-Based Method for Constructing Effective Brain Networks: Application in Optically Pumped Magnetometer Magnetoencephalography.

Bioengineering (Basel)

December 2024

Key Laboratory of Ultra-Weak Magnetic Field Measurement Technology, Ministry of Education, School of Instrumentation and Optoelectronic Engineering, Beihang University, 37 Xueyuan Rd., Haidian District, Beijing 100083, China.

Optically pumped magnetometer magnetoencephalography (OPM-MEG) represents a novel method for recording neural signals in the brain, offering the potential to measure critical neuroimaging characteristics such as effective brain networks. Effective brain networks describe the causal relationships and information flow between brain regions. In constructing effective brain networks using Granger causality, the noise in the multivariate autoregressive model (MVAR) is typically assumed to follow a Gaussian distribution.

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Understanding the flow, loss, and recovery of the information between a system and its environment is essential for advancing quantum technologies. The central spin system serves as a useful model for a single qubit, offering valuable insights into how quantum systems can be manipulated and protected from decoherence. This work uses the stimulated echo experiment to track the information flow between the central spin and its environment, providing a direct measure of the sensitivity of system/environment correlations to environmental dynamics.

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A Hybrid Quantum Solver for the Lorenz System.

Entropy (Basel)

November 2024

Institute of Particle and Nuclear Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 180 00 Prague, Czech Republic.

We develop a hybrid classical-quantum method for solving the Lorenz system. We use the forward Euler method to discretize the system in time, transforming it into a system of equations. This set of equations is solved by using the Variational Quantum Linear Solver (VQLS) algorithm.

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The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are several times more computationally demanding than MM simulations, so there is a trade-off between speed and accuracy. One possible compromise are hybrid machine learning/molecular mechanics (ML/MM) approaches with mechanical embedding that treat the intramolecular interactions of the ligand at the ML level and the protein-ligand interactions at the MM level.

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