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Showing 1 to 2 of 2 for “"Quantum electronic structure"”.
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Predicting Material Properties with Machine Learned Interatomic Potentials
… promising approach for bridging the gap between quantum electronic structure calculations (QM) and large scale classical molecular modeling simulations and have shifted the development of these many-body force fields to become predominantly data-driven. Although these machine learning methods …
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Understanding and extending the role of first-principles quantum Monte Carlo
… between experiment and theory, first-principles electronic structure calculations provide a powerful tool for accelerating discovery in condensed matter physics. Computation provides a fast, cost-effective supplement to experiment, while simultaneously offering a greater level of flexibility than …