论文标题

QMCPACK:辅助场和真实空间变化和扩散量子蒙特卡洛的发展,效率和应用的进步

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo

论文作者

Kent, P. R. C., Annaberdiyev, Abdulgani, Benali, Anouar, Bennett, M. Chandler, Borda, Edgar Josue Landinez, Doak, Peter, Jordan, Kenneth D., Krogel, Jaron T., Kylanpaa, Ilkka, Lee, Joonho, Luo, Ye, Malone, Fionn D., Melton, Cody A., Mitas, Lubos, Morales, Miguel A., Neuscamman, Eric, Reboredo, Fernando A., Rubenstein, Brenda, Saritas, Kayahan, Upadhyay, Shiv, Hao, Hongxia, Wang, Guangming, Zhang, Shuai, Zhao, Luning

论文摘要

我们回顾了开源量子量量蒙特卡洛(QMC)QMCPACK的最新进展以及用于提高效率和可重复性的工作流量工具Nexus。辅助场QMC(AFQMC)实现已大大扩展,包括K点对称性,张量 - hyperContraction和加速图形处理单元(GPU)支持。这些缩放和记忆减少大大增加了实际上可以包含在AFQMC计算中的轨道数量,从而提高了准确性。实际空间方法的进步包括用于精确计算带隙的技术,并系统地改善基态波形的淋巴结表面。这些计算的结果可用于验证应用更多近似的电子结构方法,包括GW和密度基于功能的技术。为了为这些计算提供改进的基础,我们利用了一组新的相关性有效核心电位(伪电势),它们比以前的集合更准确。这些也可以应用于量子化学和其他多体应用中,不仅是QMC。这些进步提高了可以用QMC和QMCPACK在分子和材料中研究的效率,准确性和范围。

We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC calculations, increasing accuracy. Advances in real space methods include techniques for accurate computation of band gaps and for systematically improving the nodal surface of ground state wavefunctions. Results of these calculations can be used to validate application of more approximate electronic structure methods including GW and density functional based techniques. To provide an improved foundation for these calculations we utilize a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets; these can also be applied in quantum-chemical and other many-body applications, not only QMC. These advances increase the efficiency, accuracy, and range of properties that can be studied in both molecules and materials with QMC and QMCPACK.

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