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research

This tag will be used for all my research notes (e.g. literature review, comments on certain papers, etc.)

Compile JDFTx (CPU and GPU version)

The official website for JDFTx is: https://jdftx.org/ Packages that you need: * cmake: https://cmake.org/ * GSL (GNU Scientific Library): https://www.gnu.org/software/gsl/ * OpenMPI: https://www.open-mpi.org/software/ompi/v4.1/ * FFTW3: https://www.fftw.org/ * Intel MKL: (from your cluster) So we need to

Compile Quantum ESPRESSO with multi-GPU parallelism (qe-7.0 + CUDA + OpenMPI)

How I use RoamResearch in scientific research

Roam Research should be in every researcher's toolbox. -------------------------------------------------------------------------------- Hi there, nice to see you again! In this post I will introduce my workflow of using Roam Research for scientific research. Tools that you need: (1) Roam Research (link [https://roamresearch.com/]) (2) Zotero-Roam plugin (link [https://alix-lahuec.gitbook.io/

XML file from Quantum Espresso

In this post I will deep dive into the xml file from pw.x calculation, there are so much information that we can get from the xml file. Also the xml file can be used as the input in the next stages of our simulation. Installation In order to get

Deep Dive into the LAMMPS input file

LAMMPS [https://lammps.sandia.gov/] is a really popular code for doing classical molecular dynamics simulations. In this post, we will dive deep into the heart of molecular dynamics and also how to construct the input file for LAMMPS. It is really important to know that when you try to

How do I write scientific paper

Writing scientific paper is hard, so we need a methodology for that. In the following I will share with you my strategy in writing a scientific paper (from start to finish), hope it will help you too. Logic is important Whatever we write, logic is very important. Everything in our

My work flow on daily literature

Everyday we should read the latest literature in order to keep up with the scientific discovery. But this can be a daunting task because there are so many literatures to choose from. Here are how I do it, and hopefully it will provide some inspirtaions to you. -------------------------------------------------------------------------------- Step 1