activity
20172024
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.6k across the 10 of their papers we have counts for

collaborators

10 papers

cs.PL2024★ 1 cited

Towards a high-performance AI compiler with upstream MLIR

Renato Golin, Lorenzo Chelini, Adam Siemieniuk +5

This work proposes a compilation flow using open-source compiler passes to build a framework to achieve ninja performance from a generic linear algebra high-level abstraction. We d…

cs.DC2023

Harnessing Deep Learning and HPC Kernels via High-Level Loop and Tensor Abstractions on CPU Architectures

Evangelos Georganas, Dhiraj Kalamkar, Kirill Voronin +5

During the past decade, Deep Learning (DL) algorithms, programming systems and hardware have converged with the High Performance Computing (HPC) counterparts. Nevertheless, the pro…

physics.comp-ph2021★ 60 cited

Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms

Robert Schade, Tobias Kenter, Hossam Elgabarty +8

We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical…

cs.AI2021★ 3 cited

Tensor Processing Primitives: A Programming Abstraction for Efficiency and Portability in Deep Learning & HPC Workloads

Evangelos Georganas, Dhiraj Kalamkar, Sasikanth Avancha +16

During the past decade, novel Deep Learning (DL) algorithms, workloads and hardware have been developed to tackle a wide range of problems. Despite the advances in workload and har…

physics.data-an2021★ 9 cited

Reduced Precision Strategies for Deep Learning: A High Energy Physics Generative Adversarial Network Use Case

Florian Rehm, Sofia Vallecorsa, Vikram Saletore +5

Deep learning is finding its way into high energy physics by replacing traditional Monte Carlo simulations. However, deep learning still requires an excessive amount of computation…

physics.chem-ph2020★ 4.5k cited

CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…

cs.LG2019★ 7 cited

High-Performance Deep Learning via a Single Building Block

Evangelos Georganas, Kunal Banerjee, Dhiraj Kalamkar +6

Deep learning (DL) is one of the most prominent branches of machine learning. Due to the immense computational cost of DL workloads, industry and academia have developed DL librari…

cs.DC2018★ 1 cited

Anatomy Of High-Performance Deep Learning Convolutions On SIMD Architectures

Evangelos Georganas, Sasikanth Avancha, Kunal Banerjee +4

Convolution layers are prevalent in many classes of deep neural networks, including Convolutional Neural Networks (CNNs) which provide state-of-the-art results for tasks like image…

physics.comp-ph2018★ 30 cited

Machine Learning in High Energy Physics Community White Paper

Kim Albertsson, Piero Altoe, Dustin Anderson +125

Machine learning has been applied to several problems in particle physics research, beginning with applications to high-level physics analysis in the 1990s and 2000s, followed by a…

cs.DC2017★ 6 cited

Porting of the DBCSR library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi systems

Iain Bethune, Andeas Gloess, Juerg Hutter +3

Multiplication of two sparse matrices is a key operation in the simulation of the electronic structure of systems containing thousands of atoms and electrons. The highly optimized…