Skip to content

Scientific Computing and Data Science Seminar

October 15, 2019 - 9:00am

** note: this seminar starts at 9am

Speaker: David Strubbe (Physics, UC Merced)

Title: Deep Learning and Density Functional Theory: Towards Quantum Calculations of Molecules and Solids

Description: We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory (DFT) scheme for multielectron systems in simple harmonic oscillator and random external potentials with no feature engineering. We show that self-consistent charge densities calculated with different exchange-correlation functionals can be used as input to an extensive deep neural network to make predictions for correlation, exchange, external, kinetic, and total energies simultaneously. We use a deep convolutional inverse graphics network to predict the charge density given an external potential for different exchange-correlation functionals and assess the viability of the predicted charge densities. This work shows that extensive deep neural networks are generalizable and transferable given the variability of the potentials (maximum total energy range ≈100 Ha) because they require no feature engineering and because they can scale to an arbitrary system size with an O(N) computational cost.

Reference: Kevin Ryczko, David A. Strubbe, and Isaac Tamblyn, "Deep Learning and Density Functional Theory," Phys. Rev. A 100, 022512 (2019)



ACS 362B