Next, we parallelize multicore simulation using the two-phase bound-weave algorithm, which breaks the trade-off between accuracy and scalability.
Second, once opportunities for PIM have been identified and PIM architectures have been designed, programmers need a way to extract the benefits of PIM without having to resort to complex programming models.
One example is the machinelearning molecular dynamics (MLMD), which aims to bridge the gap between first-principles accuracy and Newtonian MD efficiency [9, 37].
This work opens the door for unprecedentedly large-scale molecular dynamics simulations based on ab initio accuracy
Memory access efficiency is a key factor in fully utilizing the computational power of graphics processing units (GPUs).
We believe these results motivate further investigation, as it shows the potential improvements that can be achieved by a slice-aware KVS.
To fully understand the information provided by Raman spectroscopy, parameter-free ab initio investigation is essential because it can provide a direct link between atomic structure and spectral features,
Analyzing the quality of the code generated by the compiler is the cornerstone to ensure the highest execution efficiency at the core level on a target architecture.
Among the discretization schemes, the planewave (PW) basis remains to date the method of choice, especially for metallic systems, due to the systematic convergence and computational efficiency afforded by the spectral convergence of the PW basis.
The reported advance in this work has wide ranging implications on a number of fields, including applied physics, chemistry, materials science, and metallurgy.