表4-3-1 不同对角化算法在不同Ecut的CPU和GPU上的标度测试结论
通过在CPU和GPU上测试不同对角化算法的标度和加速比,与基于CPU计算相比,GPU拥有强大的加速性能和更低的基态计算规模。尤其是性价比较好的最新消费级GPU卡RTX3090,其计算性能不输于数据中心级V100,充分说明可以借助MATLAB强大的可视化能力和优秀的消费级GPU卡来实现KSSOLV-GPU的加速计算和可视化,从而得以在个人电脑上快速完成第一性原理计算和可视化分析,降低计算材料科学的门槛。5、应用场景科研级应用
应用一:KSSOLV助力氮化镓(GaN)半导体p-n异质结中实现独特的光电流极性反转(即双向光电流现象)
2021年,中国科学技术大学微电子学院龙世兵教授、孙海定研究员团队在氮化镓(GaN)半导体p-n异质结中实现了独特的光电流极性反转(即双向光电流现象)。相关成果以“Bidirectional photocurrent in p–n heterojunction nanowires”为题于9月23日发表在《自然 电子学》上(Nature Electronics 2021, 4, 645–652)。这是中国科大首次以第一作者单位在电子器件领域知名期刊Nature Electronics上发表研究论文。中科大研究员、瀚海量子创始人胡伟参与了该项目的联合攻关,利用团队的KSSOLV软件帮助作者完成论文中的DFT理论计算部分。
Yunzhi Gao, Cenfeng Fu, Wei Hu*, and Jinlong Yang*, J. Phys. Chem. Lett. 2022, 13, 1, 1–11
教学级应用
得益于可在个人PC上运行的独特优势,再加上可视化的操作界面,KSSOLV使得在课堂上为学生演示量子力学计算过程成为可能。又由于第一性原理软件的开发与学习过程中涵盖了数学、物理、化学、计算机四大基础学科,KSSOLV可助力深化高校基础学科建设,培养交叉学科复合型人才。同时,作为一款科研级第一性原理计算软件,科研工作者也快速、方便地利用KSSOLV进行量子力学领域研究。
6、相关文献
综述
[1] KSSOLV-GPU:一套采用MATLAB语言编写、基于密度泛函理论利用平面波基组来求解Kohn- Sham方程的高效软件工具集
Zhenlin Zhang, Shizhe Jiao, Jielan Li, Wentiao Wu, Lingyun Wan, Xinming Qin, Wei Hu*,Jinlong Yang,KSSOLV-GPU: an Efficient GPU-Enabled MATLAB Toolbox for Solving the Kohn-Sham Equations within Density Functional Theory in Plane-Wave Basis Set,Chinese J. Chem. Phys.34(5):552-564,(2021).
[2] KSSOLV — 一款求解Kohn- Sham方程的MATLAB工具箱
Chao Yang,Juan C. Meza,Byounghak Lee,Lin-Wang Wang,KSSOLV - A MATLAB Toolbox for Solving the Kohn-Sham Equations,ACM Transactions on Mathematical Software,36(2),(2018).
算法
[3] 插值可分密度拟合分解加速LR-TDDFT计算分子和固体的激发能
Wei Hu, Jie Liu*, Yingzhou Li, Zijing Ding, Chao Yang, and Jinlong Yang*, Accelerating excitation energy computation in molecules and solids within linear-response time-dependent density functional theory via interpolative separable density fitting decomposition, J. Chem. Theory Comput.16:964-973, (2020).
[4] 利用双层迭代加速LR-TDDFT自洽收敛
Jie Liu, Wei Hu, Jinlong Yang*, Two-level iterative solver for linear response time-dependent density functional theory with plane wave basis set, J. Chem. Phys. 154(6): 064101, (2021).
[5]利用插值可分离密度拟合加速BSE计算吸收光谱和激子能量
Wei Hu, Meiyue Shao, Andrea Cepellotti, Felipe H.da Jornada, Lin Lin, Kyle Thicke, Chao Yang*, Steven G. Louie, Accelerating Optical Absorption Spectra and Exciton Energy Computation via Interpolative Separable Density Fitting, ICCS, 10861, 604-617(2018).
[6] 正交约束优化问题的交替梯度法
Yanmei Sun, Yakui Huang*, An alternate gradient method for optimization problems with orthogonality constraints,Numer. Algebra, Control. Optim.11(4): 665-676, (2021).
[7]低秩近似在G0W0计算中的应用
MeiYue Shao, Lin Lin, Chao Yang*, Fang Liu, Felipe H. Da Jornada, Jack Deslippe & Steven G. Louie , Low rank approximation in G0W0 calculations,Sci. China Math.59:1593–1612 (2016)
[8]在GW近似下从头计算多电子自能的数值积分
Fang Liu*, Lin Lin, Derek Vigil-Fowler, et al. ,Numerical integration for ab initio many-electron self energy calculations within the GW approximation. J. Comput. Phys. 286: 1-13 (2015).
[9]立方标度实现双电子积分张量的超压缩
Jianfeng Lu*,Lexing Ying,Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost, J. Comput. Phys. 302: 329-335, (2015).
[10] 广义Davidson算法的网格独立性
C.T.Kelley*,J.Bernholc, et al. ,Mesh independence of the generalized Davidson algorithm, J. Comput. Phys. 409: 109322, (2020).
[11]正交约束优化问题的结构拟牛顿方法
Jiang Hu*, Bo Jiang, Lin Lin, Zaiwen Wen, and Ya-xiang Yuan,Structured quasi-Newton methods for optimization with orthogonality constraints, SIAM J. Sci. Comput. 41(4),(2019).
[12]使用间断伽辽金离散实现量子模拟
Jarrod R McClean , Fabian M Faulstich, Qinyi Zhu, et al. Discontinuous Galerkin discretization for quantum simulation of chemistry, New. J. Phys. 22, 093015, (2020).
[13]平面波Kohn-Sham计算中基于扰动方法的后处理
Cancès E, Dusson G, Maday Y, et al. A perturbation-method-based post-processing for the planewave discretization of Kohn–Sham models, J. Comput. Phys.307: 446-459, (2016).
[14]大规模特征空间计算中的迹最小化
Zaiwen Wen*, Chao Yang, Xin Liu ,Yin Zhang, Trace-penalty minimization for large-scale eigenspace computation, J. Sci. Comput., 66:1175-1203, (2016).
[15]精确Hessian自适应正则化自洽场迭代法用于电子结构计算
Zaiwen Wen, Andre Milzarek, Michael Ulbrich, Hongchao Zhang, Adaptive regularized self-consistent field iteration with exact Hessian for electronic structure calculation, SIAM J. Sci. Comput. 35(3), (2013).
[16]系综密度泛函理论的近端梯度法
Michael Ulbrich, Zaiwen Wen, Chao Yang, Dennis Klöckner, Zhaosong Lu, A proximal gradient method for ensemble density functional theory, SIAM J. Sci. Comput. 37(4),(2015).
[17]加速自洽场迭代的椭圆预处理器
Lin Lin, Chao Yang, Elliptic preconditioner for accelerating the self-consistent field iteration in Kohn-Sham density functional theory, SIAM J. Sci. Comput.35(5), (2013).
应用
[18] p-n异质结纳米线的双向光电流
Danhao Wang, Xin Liu, Yang Kang, et al., Bidirectional photocurrent in p–n heterojunction nanowires,Nat. Electron. 4(9), 645-652, (2021).
[19] 利用边缘修饰的磷烯纳米带设计直接z型异质结用于光催化整体水分离
Yunzhi Gao, Cenfeng Fu, Wei Hu*, and Jinlong Yang*, Designing Direct Z-Scheme Heterojunctions Enabled by Edge-Modified Phosphorene Nanoribbons for Photocatalytic Overall Water Splitting, J Phys. Chem. Lett. 13: 1-11, (2021).
7、开发团队
开发人:胡伟,杨金龙,秦新明等开发单位:中国科学技术大学编程语言:Matlab开源类型:部分开源版本:1.0
邮箱:jielanli@mail.ustc.edu.cn, whuustc@ustc.edu.cn8、软件试用
可联系瀚海量子进行PWDFT CPU版本和GPU版本进行试用,瀚海量子将竭诚为您服务!