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...
Soler:. "Large scale DFT calculations with SIESTA" RIKEN Review 2000, 29, 42.P. Ordejon, D. Sanchez-Portal, A. Garcia, E. Artacho, J. Junquera, J. Soler:. "Large scale DFT calculations with SIESTA" RIKEN Review 2000, 29, 42. (s)...
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)...
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 1,000,000 atoms. The code has been demonstr...
systems containing many thousands of atoms.In this paper, we survey our large scale DFT study on (i) the growth of Ge 3D nanostructure on Si(001) substrate and (ii) the atomic and electronic structures of Si/Ge or Ge/Si core-shell nanowires, using our linear-scaling DFT code CONQUEST....
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. ...
especially for large scale >1000 atom calculations. Instead of using the traditional NEGF formalism, we will use the scattering state calculations. I will discuss the mathematic problems in such large system scattering state calc...
Skipping-oriented Data Design for Large-Scale Analytics(面向大规模分析的跳过数据设计) 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...
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...