quantumespresso

Computational Chemistry tools for my PhD

A python package to help with quantum espresso calculations. Prepares inputs, parses outputs, performs analysis.

Singularity container of QuantumEspresso 5.4 on CentOS 7, compiled using Intel Compilers and Intel MPI

Basin-Hopping Monte Carlo (BHMC) algorithm coupled with density functional theory (Quantum espresso) package for unbiased global optimization of clusters and nanoparticles

Multipurpose Quantum Espresso Research.

Guía de instalación y ejemplos de uso de Quantum Espresso. Felipe Cervantes Sodi. Septiembre 2018- agosto 2019

best way to fit a molecular structure in unit cell for first run on Quantum Espresso

Example DFT computational data for ZrO₂-based RRAM, including Ru dopants, oxygen vacancies, formation energies, migration barriers, and electronic structure calculations. HfO₂ data available upon request.

Working example of Quantum Espresso and Yambo on DelftBlue

Here some scripts that was helpfull to deal with Quantum Espresso routines during my PhD. Some of those are made to work in LNCC (National Laboratory of Scientific Computing) architeture, a HCP with SLURM orchestration engine and some partitions used in it.