Spectral estimation from simulations via sketching

2021/09/09 by Zhishen Huang, Stephen Becker · 1 citation
Computer Science · Mathematics · #Stochastic Gradient Optimization Techniques #Markov Chains and Monte Carlo Methods #Gaussian Processes and Bayesian Inference

paper · doi:10.1016/j.jcp.2021.110686

Citations

• Fast Parallel Algorithms for Short-Range Molecular Dynamics
• Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

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• In Situ Training of Implicit Neural Compressors for Scientific Simulations via Sketch-Based Regularization