Quantum MultiScale Virtual Machine

The school exploits a virtual machine based on Ubuntu 18.04.LTS, with the following pre-installed tools:

• Quantum Espresso (www.quantum-espresso.org)
• PAOFLOW (www.aflowlib.org/src/paoflow)
• Environ (www.quantum-environ.org)
• QEpy and eDFTpy (edftpy.rutgers.edu)
• Vesta (jp-minerals.org/vesta)

​The virtual machine is based on the free and multiplatform software VirtualBox (www.virtualbox.org) with the following credentials:

• username: qms-user
• password: multiscale

Q-MS Virtual Machine

Q-MS Software Installation

Tutorials

The tutorials are accessible to the students via GitHub Classroom. Each student has their own Git repository for each of the school tutorials. In order to access the assignments, students need to create a free GitHub account. 
A pre-tutorial on how to use  Git and GitHub is also available.

Pre-Tutorial on GIT and GITHUB

QE Tutorials

PAOFLOW Tutorials

ENVIRON Tutorials

QEPY Tutorials

EDFTPY Tutorials

Slides

The presentation material is included in the GitHub repositories posted above and attached in the following links.

Intro to DFT

Environ Basics

Environ for Spectra

QEPY Tutorials

PAOFLOW Tutorials

Environ for Surfaces

Embedding Basics

EDFTPY Tutorials

Keynote speakers presentations

The slides of the talk of the three key note speakers. Links to the recordings are provided below.

Lucas Visscher on Quantum Embedding

School Recordings

The Q-MS School 2021 was delivered in a hybrid format, with both in person and remote (Zoom) participants. The zoom recordings of all lectures and tutorials can be found in the following links:

• Lecture 1: Fundamentals of Density Functional Theory (D. Donadio)​
• Tutorial 1: Simulations with Quantum Espresso (D. Donadio)
• Seminar 1: Light-Matter Interactions in Aqueous Systems: Insights from Molecular Modeling (D. Donadio) 
• Lecture 2: Post-Processing for Materials Properties (M. Buongiorno Nardelli)
• Tutorial 2: Advanced QE Simulations and PAOFLOW (M. Buongiorno Nardelli)
• Lecture 3: Continuum Models of Solvation (O. Andreussi)
• Tutorial 3: Simulations with Environ (O. Andreussi)
• Seminar 2: A quantum multiscale modeling of light-induced biological function: dream or reality?​ (B. Mennucci)
• Lecture/Tutorial 4: Environ for Spectra (F. Bononi)
• Lecture/Tutorial 4: Electrified Interfaces (O. Andreussi)
• Lecture 5: Quantum Embedding Electronic Structure Methods (M. Pavanello)
• Tutorial 5: Basic Workflows with QE in Python: QEpy (M. Pavanello)
• Seminar 3: Composite Methods, Fragmentation and Embedding (L. Visscher)
• Lecture/Tutorial 6: Embedding in Quantum ESPRESSO (M. Pavanello)

School Photos

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In addition to the institutional sponsors of the Q-MS center and the NSF CSSI program, the Q-MS School 2021 was partially sponsored by the Psi-k Charity (http://psi-k.net). ​​