We describe the implementation within MADNESS of a module for the calculation of the electronic linear response of molecular systems. MADNESS is the Multi-resolution Adaptive Numerical Environment for Scientific Simulation, a numerical framework capable of calculating at the basis set limit and delivering user controlled guaranteed accuracy in a massively parallel environment. This module utilizes a Green’s Function approach to solve the integral equations in an accurate and fast manner. The accuracy over traditional basis sets is demonstrated in several systems in the Tamm-Dancoff approximation, the full time-dependent Hartree-Fock approximation, as well as time-dependent density functional theory at the LDA level of theory. Timing and scaling of the module will also be addressed.<br/><br/>

MADNESS: Linear response at the basis set limit

256th National Meeting (2018)

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