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Density functional theory beyond the Born-Oppenheimer approximation: Accurate treatment of the ionic zero-point motion
We introduce a method to carry out zero-temperature calculations within density functional theory (DFT) but without relying on the Born-Oppenheimer (BO) approximation for the ionic motion. Our approach is based on the finite-temperature many-body path-integral formulation of quantum mechanics by taking the zero-temperature limit and treating the imaginary-time propagation of …