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CSRF Interim Project Report: Current Topics in Density Functional Theory

This report describes progress made under the CSRF project Current Topics in Density Functional Theory. Density functional theory (DFT) is a technique for computing the energetics of molecules and materials. DFT is unique among atomistic simulation techniques in combining a high accuracy approximation to the quantum mechanics describing the chemical bonding in materials with computationally tractible solutions. This combination makes it particularly important and relevant for Sandia’s stockpile stewardship mission, a large part of which involves insuring material performance without nuclear testing. DFT techniques have already made important contributions to Sandia’s DP programs. However, to have greater and wider impact at Sandia, DFT techniques need to have increased accuracy, they need to provide this accuracy with increased speed, and they need to have increased range as to the problems and conditions they can contribute to. The goal of this project is to achieve these improvements to DFT.