Publications by authors named "Kenneth O Berard"
Article Synopsis
- Current methods like complete active space and full configuration interaction limit quantum chemists' ability to analyze strongly correlated electronic structures due to exponential scaling issues.
- The introduction of corner hierarchically approximated CI (CHACI) improves wave function compression using a new type of hierarchical matrix that benefits from low-rank decomposition techniques.
- Tests on the molecule dodecacene show that CHACI achieves better compression rates than traditional methods, with advantages from specific strategies like focusing on the upper-left corner of the CI vector, sorting the vector before compression, and optimizing block ranks for higher information density.
Key to being able to accurately model the properties of realistic materials is being able to predict their properties in the thermodynamic limit. Nevertheless, because most many-body electronic structure methods scale as a high-order polynomial, or even exponentially, with system size, directly simulating large systems in their thermodynamic limit rapidly becomes computationally intractable. As a result, researchers typically estimate the properties of large systems that approach the thermodynamic limit by extrapolating the properties of smaller, computationally-accessible systems based on relatively simple scaling expressions.
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