http://home.ustc.edu.cn/~zhuxdfly/tags/abacus/ABACUSHugo Blox Builder (https://hugoblox.com)en-usThu, 26 Oct 2023 00:00:00 +0000http://home.ustc.edu.cn/~zhuxdfly/media/icon_hub600f3ef1b32933287aa9a58f4b229bd_80193_512x512_fill_lanczos_center_3.pnghttp://home.ustc.edu.cn/~zhuxdfly/tags/abacus/http://home.ustc.edu.cn/~zhuxdfly/project/pandas/Thu, 26 Oct 2023 00:00:00 +0000http://home.ustc.edu.cn/~zhuxdfly/project/pandas/<p>ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) is an open-source package based on density functional theory (DFT). The package utilizes both plane wave and numerical atomic basis sets with the usage of norm-conserving pseudopotentials to describe the interactions between nuclear ions and valence electrons. ABACUS supports LDA, GGA, meta-GGA, and hybrid functionals. Apart from single-point calculations, the package allows geometry optimizations and ab-initio molecular dynamics with various ensembles. The package also provides a variety of advanced functionalities for simulating materials, including the DFT+U, VdW corrections, and implicit solvation model, etc. In addition, ABACUS strives to provide a general infrastructure to facilitate the developments and applications of novel machine-learning-assisted DFT methods (DeePKS, DP-GEN, DeepH, etc.) in molecular and material simulations.</p>