Abinit's plane-wave DFT solver has been ported to multi-GPU architectures with performance benchmarks comparing CPU and CPU-GPU nodes for LOBPCG and Chebyshev filtering diagonalization methods.
E., and Suryanarayana, P., The Journal of Chemical Physics162(2025) 184105
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GPU acceleration of plane-wave density functional theory calculations in Abinit
Abinit's plane-wave DFT solver has been ported to multi-GPU architectures with performance benchmarks comparing CPU and CPU-GPU nodes for LOBPCG and Chebyshev filtering diagonalization methods.