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physics.chem-ph2024
Beyond CCSD(T) accuracy at lower scaling with auxiliary field quantum Monte Carlo
Ankit Mahajan, James H. Thorpe, Jo S. Kurian +3
We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles a…
physics.chem-ph2024
Use of multigrids to reduce the cost of performing interpolative separable density fitting
Kori E. Smyser, Alec White, Sandeep Sharma
In this article, we present an interpolative separable density fitting (ISDF) based algorithm to calculate exact exchange in periodic mean field calculations. In the past, decompos…