[HTML][HTML] Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms
We push the boundaries of electronic structure-based ab-initio molecular dynamics (AIMD)
beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field …
beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field …
Efficient mixed-precision matrix factorization of the inverse overlap matrix in electronic structure calculations with AI-hardware and GPUs
In recent years, a new kind of accelerated hardware has gained popularity in the artificial
intelligence (AI) community which enables extremely high-performance tensor contractions …
intelligence (AI) community which enables extremely high-performance tensor contractions …
Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics
The non-orthogonal local submatrix method applied to electronic structure–based molecular
dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32-mixed floating-point …
dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32-mixed floating-point …
Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular
dynamics simulations [AMN Niklasson et al., J. Chem. Phys. 144, 234101 (2016)] is adapted …
dynamics simulations [AMN Niklasson et al., J. Chem. Phys. 144, 234101 (2016)] is adapted …
Computing and compressing electron repulsion integrals on FPGAs
The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is
a challenging problem in quantum-mechanics-based atomistic simulations. In practical …
a challenging problem in quantum-mechanics-based atomistic simulations. In practical …
Susceptibility formulation of density matrix perturbation theory
Density matrix perturbation theory based on recursive Fermi-operator expansions provides a
computationally efficient framework for time-independent response calculations in quantum …
computationally efficient framework for time-independent response calculations in quantum …
Accelerating quantum light-matter dynamics on graphics processing units
To study light-matter interaction, we have developed a linear-scaling DC-MESH (divide-and-
conquer Maxwell-Ehrenfest-surface hop**) simulation algorithm, where our globally …
conquer Maxwell-Ehrenfest-surface hop**) simulation algorithm, where our globally …
Increasing the efficiency of massively parallel sparse matrix-matrix multiplication in first-principles calculation on the new-generation Sunway supercomputer
X Chen, Y Gao, H Shang, F Li, Z Xu… - IEEE Transactions on …, 2022 - ieeexplore.ieee.org
The first-principles approach based on density-functional theory (DFT)/density-functional
perturbation theory (DFPT) is widely used in calculations of the systems' ground state …
perturbation theory (DFPT) is widely used in calculations of the systems' ground state …
Enabling Communication with FPGA-based Network-attached Accelerators for HPC Workloads
S Christgau, D Everingham, F Mikolajczak… - Proceedings of the SC' …, 2023 - dl.acm.org
The use of stand-alone, network-coupled Field Programmable Gate Array (FPGA)
accelerators is intended to significantly increase the energy efficiency of HPC applications …
accelerators is intended to significantly increase the energy efficiency of HPC applications …
[PDF][PDF] Enabling electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms
We push the boundaries of electronic structurebased ab-initio molecular dynamics (AIMD)
beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field …
beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field …