R-CCS Cafe 第243回 第3部

Fist-principles techniques play an important role in various chemical disciplines such as drug design and material science. However, computational cost of Hartree–Fock, HF, and density functional theory, DFT, usually increases as 𝑂(𝑁³) with the number of atoms 𝑁, which makes it challenging to simulate large-scale systems. We have been developing a quantum chemical package, NTChem, for massively parallelized calculation, which scales linearly.
NTChem is provided on several HPC resources including Fugaku, which needs to perform consistently under different environments—compilers, MPI implementations, BLAS/LAPACK libraries and so forth. We have measured NTChem benchmarks of ten thousand-atom systems on Fugaku, the largest computational resource among them. The calculations were performed at hybrid DFT level of theory, which mixes the HF exact exchange, and basissets of double-zeta quality.
In this talk I will present development progress of NTChem on Fugaku.