pDMET: Density matrix embedding theory for periodic systems

A Python code to perform density matrix embedding theory calculations for periodic system. pDMET can compute the ground-state energy as well as the quasiparticle band structure of solids.

Prerequisites

• Cmake 2.8 or higher
• Python 3.5 or higher
• Numpy 1.8.0 or higher
• Scipy 0.10 or higher
• PySCF 2.11.0 or higher
• wannier90 and pyWannier90 library

Set environment variables

Add to your ~/.bashrc or ~/.zshrc:

export W90DIR="/path/to/wannier90"
export PYWANNIER90DIR="/path/to/pyWannier90"

Then reload:

source ~/.zshrc   # or ~/.bashrc on Linux

Build the C extension

cd pdmet/lib
mkdir -p build && cd build
cmake ..
make
cd ../../..

If successful you will see (For Python 3.10):

pdmet/lib/build/libdmet.cpython-310-x86_64-linux-gnu.so

Installation

git clone https://github.com/AndresOrtegaGuerrero/mypDMET.git
cd mypDMET
pip install -e .

Install pdmet

pip install .

DMRG solver

The current implementation supports the CheMPS2 DMRG solver. To use this solver, you must first download, compile, and install CheMPS2 on your system.

Once the CheMPS2 library is successfully compiled, ensure that your environment and build configuration correctly point to the CheMPS2 installation so the solver can be detected and used.

Using Block2

Install the latest version of block2 via (Example for MacOS with Python 3.10)

pip install block2==0.5.4rc14 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/

Current function

• One-shot and self-consistent pDMET calculation
• Computing electronic band structure

How to cite?

Please cite this paper when you use mypDMET code in your research: Hung Q. Pham, Matthew R. Hermes, and Laura Gagliardi. Journal of Chemical Theory and Computation 2020 16 (1), 130-140, DOI: 10.1021/acs.jctc.9b00939

Abhishek Mitra, Hung Q. Pham, Riddhish Pandharkar, Matthew R. Hermes, and Laura Gagliardi. The Journal of Physical Chemistry Letters 2021 12 (48), 11688-11694, DOI: 10.1021/acs.jpclett.1c03229

Acknowledgment:

This material is based upon work supported by the U.S. Department of Energy Office of Science National Quantum Information Science Research Centers. This work was also partially funded by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy through Grant DE-SC002183.