An Efficient Multi-GPU Implementation for Linear-Response Time-Dependent Density Functional Theory

Nowadays, Kohn-Sham density functional theory (DFT) calculation has drawn more and more attention in chemistry and material science simulations. However, due to the extreme large Hamiltonian matrix needed to be generated during the calculation, when the studied system increases, the cost of calculation becomes unbearable both in ground and excited state electronic structure simulations with large ...