perturbation theory/ Perdew-Wang density functionalinteraction energy decompositionfragment-based density functional theorysymmetry-adapted perturbation theoryhydrogen-bonded model systemsPauli repulsionvan der Waals termsexchange repulsionThe decomposition of the interaction energies is compared for fragment-based ...
From a multitude of different functionals we obtain for hydrogen-bonded model systems a close numerical coincidence between the Pauli repulsion using the Perdew–Wang 91 functional and the correlated SAPT van der Waals terms (exchange repulsion and dispersion)....
学术大咖坚持追求科学的巨星:John P. Perdew的科学传记近期,Perdew在《Journal of Chemical Physics》上发表了题为“My life in science: Lessons for yours?” 自传文章(J. Chem. Phys.160, 010402 (2024))回忆自己的科学生涯,相关轶...
Fu-He,Wang,Peter,... - 《Physical Review B》 被引量: 5发表: 2002年 Structural, Electronic and Magnetic Properties of Co_nO(n = 2~10) Clusters: A Density Functional Study The structural, electronic, and magnetic properties of Co_nO(n = 2~10) clusters have been systematically investigated...
所有演算使用密度功能理论(DFT)被执行了在推断梯度略计(GGA) [1之内],以交换交互作用功能Perdew使Ernzerhof (PBE) [2, 3室息]。 相关内容 aMrs Wang was sent to teach English in a poor mountian village last year ! 在一个恶劣的mountian村庄送Wang夫人去年教英语! [translate] a南京市外国语学校 Nanjing...
Obtaining a gradient-corrected kinetic-energy functional from the Perdew-Wang exchange functionaldoi:10.1103/PhysRevA.50.5328A LembarkiHenry Chermette
John Perdew在GGA方面的主要贡献有：在1991-1992年，与Yue Wang (Perdew的博士生)提出了PW91泛函；1996年与博士后Kieron Burke及Matthias Ernzerhof提出了著名的PBE泛函，该泛函是目前固体结构计算中使用最广泛的交换相关泛函形式。2008年，Perdew修改了部分PBE参数，让其更适合固体结构计算，这个泛函称为PBEsol (PBE for...