CONQUEST: Large-scale DFT code CONQUEST是一种专为大规模计算而设计的DFT代码,具有出色的并行性。它为1到10,000+原子的系统提供了一致和精确的对角化方法,并提供了对超过1,000,000个原子进行线性缩放计算的可能性。该代码已被证明可以扩展到将近200,000个核和2,000,000个原子。 CONQUEST可以执行静态电子结构计算...
Large-scale DFT calculations in implicit solvent: a case study on the T4 lysozyme L99A/M102Q protein. Int J Quant Chem. 2013; 113 :771–85.Large‐scale DFT calculations in implicit solvent—A case study on the T4 lysozyme L99A/M102Q protein[J] . Jacek Dziedzic,Stephen J. Fox,Thomas ...
CONQUEST: Large-scale DFT calculations CONQUEST is a DFT code designed for large-scale calculations, with excellent parallelisation. It gives a consistent, exact diagonalisation approach for systems from 1 to 10,000+ atoms, and brings the possibility of linear scaling calculations on over 1,000,...
Large-scale DFT study on structural and electronic structure of Si/Ge core-shell nanowires III The semiconductor nanowire (NW) has attracted significant attention as a new one-dimensional structure for fundamental studies and also as a potential building block for nanodevices. When the size of NWs...
We present the results of large-scale DFT calculations, employing the plane-wave, pseudopotential method and the GGA to study these interactions on compressively strained and unstrained Ag(111) surfaces. Our calculations probe interactions up to the 46th neighbor, corresponding to adsorbate separations...
hpclarge-scalemassively-parallelboundary-conditionselectronic-structurekohn-shamaimdeasy-installfinite-difference-methoddft-calculationsstructural-optimizationreal-space UpdatedJan 27, 2024 C BioDynaMo/biodynamo Star79 BioDynaMo is a high-performance and modular, agent-based simulation platform. ...
Accelerated linear algebra for large scale DFT calculations of materials on CPU/GPU architectures with CRYSTAL doi:10.1063/5.0250793We discuss the implementation strategy, numerical accuracy, and computational performance of the acceleration of linear algebra operations through graphics processing units (GPUs)...
毕业设计(论文)-基于密度泛函理论(DFT)的第一性原理计算 第一性原理与密度泛函理论.ppt 用密度泛函活性理论中的信息论方法研究芳香性 基于密度泛函理论的二维光解水材料的设计与研究 粗糙孔隙中流体结构与热力学性质的经典密度泛函研究 基于密度泛函的生物焦对单质汞吸附机理研究 运用密度泛函理论研究氧化态、路易斯碱性...
Using large-scale DFT calculations, we have investigated the structural and electronic properties of both armchair and zigzag graphdiyne nanotubes as a function of size. To provide insight in these properties, we present new detailed calculations of the structural relaxation energy, effective electron/ho...
Image segmentation,Image registration,Interpolation,Discrete Fourier transforms,Correlation,Computational complexity,Computational modelingIn this paper, an efficient registration algorithm for InSAR large scale image via discrete Fourier transform (DFT) model of the maximum correlation and image quadtree ...