Automatic differentiation of dominant eigensolver and its applications in quantum physics (2001.04121v2)

Abstract: We investigate the automatic differentiation of dominant eigensolver where only a small proportion of eigenvalues and corresponding eigenvectors are obtained. Backpropagation through the dominant eigensolver involves solving certain low-rank linear systems without direct access to the full spectrum of the problem. Furthermore, the backward pass can be conveniently differentiated again, which implies that in principle one can obtain arbitrarily higher order derivatives of the dominant eigen-decomposition process. These results allow for the construction of an efficient dominant eigensolver primitive, which has wide applications in quantum physics. As a demonstration, we compute second order derivative of the ground state energy and fidelity susceptibility of 1D transverse field Ising model through the exact diagonalization approach. We also calculate the ground state energy of the same model in the thermodynamic limit by performing gradient-based optimization of uniform matrix product states. By programming these computation tasks in a fully differentiable way, one can efficiently handle the dominant eigen-decomposition of very large matrices while still sharing various advantages of differentiable programming paradigm, notably the generic nature of the implementation and free of tedious human efforts of deriving gradients analytically.