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尊敬的各位老师 最近打算尝试国产第一性原理软件ABACUS http://abacus.ustc.edu.cn/main.htm支持一下国产，想问各位使用过的老师体验. “第24届北京科音初级量子化学培训班” 将于11月29至12月2日于北京举行。这是新人（包括零基础的）从头系统学习基础的量子化学计算，从而能顺利上手量子化学研究的非常难得的机会！报名正在进行中，请点击此链接查看，欢迎参加！ 各位老师同学们好，前段时间我投稿了一篇文章，其中我用forcite计算了一些MD的内容，主要是针对聚合物的计算，有10个单体，整个体系大约有1000~2000个原子（因为其中还加了.,计算化学公社
ABACUS还支持杂化泛函方法（PBE0、HSE06），支持接入机器学习泛函DeePKS和机器学习势DeePMD， 并支持跑MD，以及在MD中调用FIRE方法进行优化。 有许多软件包都是采用cp2k-toolchain先装上去的，稍加修改即可直接用于abacus的编译安装，GNU工具链中主要难点ScaLAPACK和ELPA均可采用cp2k-toolchain直接装上。 目的：作为一个搞环境的（重金属方向），如果要按照本论坛大佬们的建议，应该对体系（比如clay+金属离子）这种体系同时使用显式的、尤其是阳离子周围1-2层的水分子以及隐式.,计算化学公社
安装了最新的vasp.6.5.0跑AIMD，只要我打开ML_FF参数就报错，关闭这个参数后问题消失。具体表现为：打开ML_LMLFF = .TURE. 参数，任务就会在电子步迭代正常收敛后终止.,计算化学公社
最近在写ABACUS+DeePMD+DPGEN+LAMMPS的教程，主要是以新手视角写一个自认为适合新手的教程，教程内容大致包括：ABACUS准确性测试，ABACUS+DPGEN准备初始训练集，ABAC.,计算化学公社 多年前，有幸拜读了Zork的《1984，中国科学的寒冬——国产量子化学程序覆灭记》，慨伤于当年“造不如买”的大背景下国产科学计算软件的集体消亡；多年后，身处ABACUS开.,计算化学公社 2024-02-19更新本帖上方法已经内嵌到ABACUS的toolchain中，可以直接在ABACUS仓库使用toolchain安装ABACUS。欢迎大家试用国产DFT软件并积极提出建议遇见！软件介绍.,计算化学公社
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