Zhengda He's Idea Lab

Sign in Subscribe

Latest — Nov 14, 2023

Principles for a good employee

如何干好工作（How to do good work?） 1. 无论最初的工作多么卑微、琐碎，都应竭尽所能、不遗余力的去完成（Complete every task, no matter how small it is.） 2. 任何时候都能把领导交办的任务做好 3. 主动跟进工作，督促合作方工作进展（Keep follow-up） 4. 明确职责，必要时以书面形式加以确认（Keep documentation） 5. 当收到不满意反馈或另有其他要求时，应坚持到底、尽善尽美地完成工作 6. 要有自己的立场，避免犹豫不决、摇摆不定（Have your own opinion） 7. 不要胆怯，要大胆地表现自己，提出自己的想法 8. 请上司批准你的行动之前，

More issues

VASP - 0 - Plan

In this series (begin with "VASP"), we will introduce the basic theory of VASP code and how it is implemented. The plan for this project is illustrated in below: Part I - Fundamental Theory In this part we will include: 1. Density functional theory and Kohn-Sham formulation 2. Fundamentals of

Goal of computational chemistry

We want to design materials from our laptop. In order to do this, we need to accurately predict the property of the materials that we are designing and propose actionable synthesize route to actually make them in the lab (manually or automatically, I prefer automatically). In order to accurately predict

Basic principles of Quantum Mechanics

Quantum mechanics (QM) is an interesting and strange topic. It is interesting because it is widely applicable in so many different areas, for example the semiconductor which dominates our lives. It is strange because no consensus has been achieved in its meaning. In here I'm not going to talk about

Quantum Computing/Computer (QC)

What is QC? According to Wikipedia: "Quantum computing is the use of quantum phenomena such as superposition and entanglement to perform computation. Computers that perform quantum computations are known as quantum computers." Ok, from this definition, we know if we want to really understand quantum computing, we need to understand:

Compile VASP 6.3.2 with VTST on supercomputer

In this post I will introduce the steps and key points for compiling the latest VASP (version 6.3.2) with the latest VTST (190) successfully. There are some mistakes along the way, and I hope you won't repeat those mistakes like I did. Let's begin! Step 1: Download the

First-Principle Electrocatalysis - Episode 1 - General Discussion

In this series, I will introduce and discuss the latest computational approaches for first-principle electrocatalysis (FPEC), which is the foundation for understanding electrochemical reactions at the electrified interface. This is episode 1, which is the general discussion of the question. Master question of electrocatalysis The structure of the electrochemical interface

Compile RuNNer on Supercomputer

Intro We have discussed in detail about the high-dimensional neural network potential (HDNNP) in this post. In this post we will show how to compile the RuNNer code, which was developed by the creator of HDNNP, Prof. Jörg Behler. You can email him (via joerg.behler@uni-goettingen.de) in order

High-Dimensional Neural Network Potential

Disclaimer: All the information in this article comes from my own understanding after reading the original literatures. If something is wrong, that is totally on my foolishness. You should use this article with the literature to learn this important method. Key References All the contents in this article came from

Install GPU version of LAMMPS

Download the code from Github: https://github.com/lammps/lammps (develop version) Unzip it and upload to the supercomputer (e.g. our own cluster) Go into the folder you will see something like this: Compile lib/gpu Go into the lib/gpu folder: Load modules: (1) nvidia/cuda/11.2