
doi: 10.1021/ct401096t
handle: 11568/872934
In this paper, we investigate various numerical strategies to compute the direct space polarization energy and associated forces in the context of the point dipole approximation (including damping) used in polarizable molecular dynamics. We present a careful mathematical analysis of the algorithms that have been implemented in popular production packages and applied to large test systems. We show that the classical Jacobi Over-Relaxation method (JOR) should not be used as its convergence requires a proper value of the relaxation parameter, whereas other strategies should be preferred. On a single node, Preconditioned Conjugate Gradient methods (PCG) and Jacobi algorithm coupled with the Direct Inversion in the Iterative Subspace (JI/DIIS) provide reliable stability/convergence and are roughly twice as fast as JOR. Moreover, both algorithms are suitable for massively parallel implementations. The lower requirements in terms of processes communications make JI/DIIS the method of choice for MPI and hybrid Op...
[CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM] Chemical Sciences, Computer Science Applications1707 Computer Vision and Pattern Recognition; Physical and Theoretical Chemistry
[CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM] Chemical Sciences, Computer Science Applications1707 Computer Vision and Pattern Recognition; Physical and Theoretical Chemistry
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