Understand
Learn the physical ideas, approximations, and limitations underlying commonly used computational methods.
Computational Chemistry Workshop
Workshop overview
A practical introduction to electronic-structure calculations, molecular dynamics, high-performance computing, and the scientific judgment needed to connect calculations with experiment.
Goals
The workshop is designed to give participants a working understanding of theoretical and computational methods for molecular structure, reactivity, spectroscopy, and dynamics in gas and condensed phases.
Practice
Use established software to calculate observable quantities and analyze chemically meaningful results.
Compute
Develop practical confidence with Linux and high-performance computing workflows.
Who should participate?
The material is intended for students, postdoctoral researchers, faculty, experimentalists, and new or prospective users of scientific computing. Examples span organic, inorganic, organometallic, biological, and materials chemistry. No previous experience with Linux or the principal applications is required.
Collaboration is central
Computational chemistry draws on chemistry, physics, biology, materials science, mathematics, and computer science. Participants are encouraged to connect workshop exercises with their own experimental or theoretical questions and to develop collaborations across disciplinary boundaries.
Practical preparation
- Bring a laptop with a reliable internet connection.
- Confirm access to the relevant Linux or HPC system before the workshop.
- Install an SSH client; graphical remote access may also require X2Go or an equivalent tool.
- Install an SFTP client such as FileZilla if a graphical file-transfer tool is preferred.
- Install the visualization and analysis programs required for the selected exercises.
Workshop date: To be determined. Software and connection instructions should be rechecked before the next scheduled offering because institutional systems and application versions change.