Kent P R C, Annaberdiyev Abdulgani, Benali Anouar, Bennett M Chandler, Landinez Borda Edgar Josué, Doak Peter, Hao Hongxia, Jordan Kenneth D, Krogel Jaron T, Kylänpää 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, Wang Guangming, Zhang Shuai, Zhao Luning
Center for Nanophase Materials Sciences Division and Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202, USA.
J Chem Phys. 2020 May 7;152(17):174105. doi: 10.1063/5.0004860.
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 the accuracy. Advances in real space methods include techniques for accurate computation of bandgaps 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.
我们回顾了用于提高效率和可重复性的开源从头算量子蒙特卡罗（QMC）软件包QMCPACK以及工作流工具Nexus在功能方面的最新进展。辅助场QMC（AFQMC）的实现得到了极大扩展，包括k点对称性、张量超收缩和加速图形处理单元（GPU）支持。这些缩放和内存减少极大地增加了实际可纳入AFQMC计算的轨道数量，提高了计算精度。实空间方法的进展包括精确计算带隙和系统改善基态波函数节点表面的技术。这些计算结果可用于验证包括GW和基于密度泛函的技术在内的更近似电子结构方法的应用。为了为这些计算提供更好的基础，我们使用了一组新的关联一致有效核势（赝势），其比以前的组更精确；这些也可应用于量子化学和其他多体应用，而不仅仅是QMC。这些进展提高了使用QMC和QMCPACK在分子和材料中可研究的性质的效率、准确性和范围。
