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BigDFT
GPAW, Gpus, and LUMI
D6.1 Report on the Deployment of the Max Demonstrators and Feedback to WP1-5
5 Jul 2020 (finite Non-Periodic Vs
The CECAM Electronic Structure Library and the Modular Software Development Paradigm
Improvements of Bigdft Code in Modern HPC Architectures
Kepler Gpus and NVIDIA's Life and Material Science
Introduction to DFT and the Plane-Wave Pseudopotential Method
The CECAM Electronic Structure Library and the Modular Software Development Paradigm
Arxiv:2005.05756V2
(DFT) and Its Application to Defects in Semiconductors
Lawrence Berkeley National Laboratory Recent Work
Chemistry Packages at CHPC
MB2020 D3.1– Define a Set of (Mini) Applications Version 1.0 Document
Open Source Molecular Modeling
Quantum Espresso Intro Student Cluster Competition
Norm-Conserving Pseudopotentials with Chemical Accuracy Compared to All-Electron Calculations Alex Willand, Yaroslav O
Author's Personal Copy
NVIDIA Cryo-EM May 2019
Top View
Wavelet-Based Linear-Response Time-Dependent Density
Towards Large-Scale Accurate Kohn-Sham DFT for the Cost of Tight-Binding
Role of First-Principles Calculations
Industry Interactions of the Electronic Structure Research Community in Europe
Pybigdft Documentation Release 0.1
Gpu-Accelerated Applications Gpu‑Accelerated Applications
Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory
Vasp/5.2.12, 5.3.2 Szip/2.1
Wavelet-Based DFT Calculations on Massively Parallel Hybrid
Pushing Molecular Dynamics Simulation with Ab Initio Accuracy To
Arxiv:1609.00252V1
From Nwchem to Nwchemex: Evolving with the Computational
You Need to Know About Bigdft Basis-Set Solving KS Equations
Arxiv:2006.01270V1 [Physics.Comp-Ph] 1 Jun 2020 a Review of the Present Status, Recent Enhancements, and Applicability of the SIESTA Program Is Presented
Quantum Chemistry (QC) on Gpus October 2017 Overview of Life & Material Accelerated Apps
D1.1 First Report on Software Architecture and Implementation Plan
NVIDIA Bio Workbench: More Science More Quickly
The Operators of Bigdft Code. from Convolutions to Poisson Solver in High Performance Computing
Selected Developments
Computational Study of Defects in Tungsten-Crystals by Means of Density Functional Theory
Quantum Chemistry (QC) on Gpus March 2018 Overview of Life & Material Accelerated Apps
Porting ONETEP to Graphical Processing Unitbased Coprocessors
Motivations for Bigdft Formalism; Overview of Daubechies Wavelets in DFT
Arxiv:1911.10630V2 [Physics.Comp-Ph] 7 May 2021
Arxiv:2105.05063V1 [Cond-Mat.Mtrl-Sci] 11 May 2021
Yuranan Hanlumyuang
Investigation of Exciton Properties in Organic Materials Via Many-Body Perturbation Theory
Psi-K Highlight
Cation of Time-Dependent Density- Functional Theory Algorithms for Gaussian- and Wavelet-Based Pro- Grams
Application Readiness at CSCS
Ab Initio Quantum–Mechanical Predictions of Semiconducting
And RELION Too Accelerating Discoveries
Accélération De Calculs De Simulations Des Matériaux Sur GPU
D1.2 First Release of MAX Software: Report on Performed and Planned Refactoring
D6.2 Definition and Planning of New Max Demonstrators
D1.4 Second Release of MAX Software: Report on First Common
Proposal for a Performance and Scaling Benchmark Set for Electronic Structure Calculations
Arxiv:1203.1739V2
Reproducibility in Density Functional Theory Calculations of Solids
Journal of Computational Science and Technology
Applications of Wavelet-Based Density Functional Theory (Applications-Oriented Developments)
D3.1 Report on Identified Algorithmic Advances, and Their Software
Ab Initio Study of Ferromagnetic Transition Metals and Alloys Under High Pressure
Electronic Structure
The Bigdft Code: Electrostatic Interaction in Density Functional Theory
NVIDIA GPU Applications Presentation
Arxiv:2005.05756V2 [Cond-Mat.Mtrl-Sci] 24 Jun 2020
Industry Interactions of the Electronic Structure Research Community in Europe
Ψk Scientific Highlight of the Month
GPU ACCELERATED MULTI-NODE HPC WORKLOADS with SINGULARITY December 2018 What Are Containers?
Arxiv:2106.01142V1 [Physics.Chem-Ph] 2 Jun 2021 Temperature
Bigdft Approach to High Performance Computing
Linear Scaling DFT Calculations for Large Tungsten Systems Using an T Optimized Local Basis ⁎ Stephan Mohr ,A, Marc Eixarcha, Maximilian Amslerb, Mervi J
Challenges in Large Scale Quantum Mechanical Calculations
Linear Scaling DFT Calculations for Large Tungsten Systems Using An
Finding Reaction Pathways and Transition
Numerical Methods for Electronic Structure
Open Source Molecular Modeling
Common Workflows for Computing Material Properties Using Different
D4.2 First Report on Code Profiling and Bottleneck Identification, Structured