102 citations · 466 across the 48 of their papers we have counts for
3 papers · 1 filter
Overfitting by design: neural network density functionals for water
Karim K. Alaa El-Din, Antonius v. Strachwitz, Ana Coutinho Dutra +1
In density functional theory, simpler exchange-correlation (XC) approximations such as the local density approximation (LDA) are favored for computational speed but rely on limited…
DQC: a Python program package for Differentiable Quantum Chemistry
Muhammad F. Kasim, Susi Lehtola, Sam M. Vinko
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removin…
Learning the exchange-correlation functional from nature with fully differentiable density functional theory
Muhammad F. Kasim, Sam M. Vinko
Improving the predictive capability of molecular properties in ab initio simulations is essential for advanced material discovery. Despite recent progress making use of machine lea…