Tag: computational chemistry
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Quantum Simulation Breakthrough: 1.2-Second H₂ Profiles Using Ising Machines
Overview: A New Pace for Molecular Simulation In the race to make quantum simulations practical for chemistry, a recent study pushes the envelope by producing hydrogen molecule (H₂) profiles in about 1.2 seconds using Ising machines. This marks a notable step forward in quantum-inspired computing, where specialized hardware mimics key aspects of quantum systems to…
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Quantum Simulation Advances: 1.2-Second H₂ Profiles via Ising Machines
Breaking the Limits of Molecular Simulation Quantum chemistry aims to predict how molecules behave at the most fundamental level. But simulating even the simplest diatomic molecules like H2 quickly becomes intractable on classical computers as system size and complexity grow. A team from Amirkabir University of Technology, led by researchers Mahmood Hasani, Hadis Salasi, and…
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Machine Learning Achieves 95% Accuracy In Optimized K-Point Mesh Generation For Quantum ESPRESSO
Overview: Bridging ML and Quantum ESPRESSO for efficient DFT Density functional theory (DFT) is a cornerstone of modern materials science, enabling researchers to predict properties and behaviors of complex systems. Yet, the accuracy and efficiency of DFT calculations depend heavily on the choice of computational settings, especially the k-point mesh used to sample the Brillouin…