CUTS-GPR performs numerically exact Gaussian process regression with near-linear scaling in training points N and low-order polynomial scaling in dimensions D by exploiting additive kernels on incomplete grids.
and Barone, Vincenzo and Reiher, Markus, year = 2017, month = aug
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Tree tensor network states combined with DMRG allow accurate full-dimensional computations of thousands of vibrational eigenstates for molecules ranging from small benchmarks to 33-dimensional protonated water clusters.
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Don't Get Your Kroneckers in a Twist: Gaussian Processes on High-Dimensional Incomplete Grids
CUTS-GPR performs numerically exact Gaussian process regression with near-linear scaling in training points N and low-order polynomial scaling in dimensions D by exploiting additive kernels on incomplete grids.
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Accurate, full-dimensional computations of thousands of complex vibrational eigenstates with tree tensor network states
Tree tensor network states combined with DMRG allow accurate full-dimensional computations of thousands of vibrational eigenstates for molecules ranging from small benchmarks to 33-dimensional protonated water clusters.