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  1. Free, publicly-accessible full text available December 7, 2024
  2. Unknown (Ed.)

    We present a method for calculating first-order response properties in phaseless auxiliary field quantum Monte Carlo by applying automatic differentiation (AD). Biases and statistical efficiency of the resulting estimators are discussed. Our approach demonstrates that AD enables the calculation of reduced density matrices with the same computational cost scaling per sample as energy calculations, accompanied by a cost prefactor of less than four in our numerical calculations. We investigate the role of self-consistency and trial orbital choice in property calculations. We find that orbitals obtained using density functional theory perform well for the dipole moments of selected molecules compared to those optimized self-consistently.

     
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    Free, publicly-accessible full text available November 14, 2024
  3. Free, publicly-accessible full text available July 19, 2024
  4. We present efficient algorithms for using selected configuration interaction (sCI) trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC). These advances, geared toward optimizing computational performance for longer configuration interaction expansions, allow us to use up to a million configurations in the trial state for ph-AFQMC. In one example, we found the cost of ph-AFQMC per sample to increase only by a factor of about 3 for a calculation with 10 4 configurations compared to that with a single one, demonstrating the tiny computational overhead due to a longer expansion. This favorable scaling allows us to study the systematic convergence of the phaseless bias in auxiliary field quantum Monte Carlo calculations with an increasing number of configurations and provides a means to gauge the accuracy of ph-AFQMC with other trial states. We also show how the scalability issues of sCI trial states for large system sizes could be mitigated by restricting them to a moderately sized orbital active space and leveraging the near-cancellation of out of active space phaseless errors. 
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  5. Sankey, Temuulen ; Van Den Broeke, Matthew (Ed.)
    Rapid impact assessment of cyclones on coastal ecosystems is critical for timely rescue and rehabilitation operations in highly human-dominated landscapes. Such assessments should also include damage assessments of vegetation for restoration planning in impacted natural landscapes. Our objective is to develop a remote sensing-based approach combining satellite data derived from optical (Sentinel-2), radar (Sentinel-1), and LiDAR (Global Ecosystem Dynamics Investigation) platforms for rapid assessment of post-cyclone inundation in nonforested areas and vegetation damage in a primarily forested ecosystem. We apply this multi-scalar approach for assessing damages caused by the cyclone Amphan that hit coastal India and Bangladesh in May 2020, severely flooding several districts in the two countries, and causing destruction to the Sundarban mangrove forests. Our analysis shows that at least 6821 sq. km. land across the 39 study districts was inundated even after 10 days after the cyclone. We further calculated the change in forest greenness as the difference in normalized difference vegetation index (NDVI) pre- and post-cyclone. Our findings indicate a <0.2 unit decline in NDVI in 3.45 sq. km. of the forest. Rapid assessment of post-cyclone damage in mangroves is challenging due to limited navigability of waterways, but critical for planning of mitigation and recovery measures. We demonstrate the utility of Otsu method, an automated statistical approach of the Google Earth Engine platform to identify inundated areas within days after a cyclone. Our radar-based inundation analysis advances current practices because it requires minimal user inputs, and is effective in the presence of high cloud cover. Such rapid assessment, when complemented with detailed information on species and vegetation composition, can inform appropriate restoration efforts in severely impacted regions and help decision makers efficiently manage resources for recovery and aid relief. We provide the datasets from this study on an open platform to aid in future research and planning endeavors. 
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