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密度行列埋め込み理論(DMET)とサンプルベースの量子対角化手法(SQD)を組合せ、分子物性計算を実施。41, 89量子ビットの全分子計算をそれぞれ27, 32量子ビットの活性領域シミュレーションに ...
Efficient Shift-and-Invert Preconditioning for Multi-GPU Accelerated Density Functional Calculations
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Matrix diagonalization is almost always involved in computing the density matrix needed in quantum chemistry calculations. In the case of modest matrix sizes (≲4000), performance of traditional dense ...
Acceleration of the density-functional tight-binding (DFTB) method on single and multiple graphical processing units (GPUs) was accomplished using the MAGMA linear algebra library. Two major ...
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