📢 Course: Electronic-Structure Simulations for Large-Scale Facilities

The Laboratory for Materials Simulations (LMS) at PSI is organizing a 4-day focused course on electronic-structure simulations, tailored for experimentalists working at large-scale facilities.

🖥 Course Topics & Schedule
📅 April 3, 4, 7, and 9 (14:00-16:00 CEST)
📍 PSI Auditorium & Online Streaming

🔹 April 3 – Fundamentals of electronic-structure theories: DFT and beyond
👨‍🏫 Prof. Nicola Marzari (EPFL & PSI)

🔹 April 4 – Predicting materials properties with electronic-structure simulations
👨‍🏫 Prof. Nicola Marzari (EPFL & PSI)

🔹 April 7 – Practical guide to DFT simulations (Hands-on session)
👨‍🏫 Dr. Giovanni Pizzi (PSI) & Team

🔹 April 9 – Automated simulations for large-scale-facility applications
👨‍🏫 Dr. Giovanni Pizzi (PSI) & Team

☕️ Coffee Break at 16:00 after each module
💡 Extra support for hands-on sessions (April 7 & 9) from 16:00-17:00 for in-person attendees

🛠 Hands-on Learning
Participants will execute simulations via AiiDAlab (browser-based platform). Topics include:
✅ Crystal-structure relaxation with DFT
✅ Electronic properties: band structures & density of states
✅ Lattice dynamics & spectroscopy: phonons, IR/Raman, neutron scattering
✅ Muon spectroscopy (µSR)
✅ Additional workflows: XPS, XAS, Bader charge analysis, Wannier functions, DFT+U(+V)

📡 Join Online
🔗 Webinar ID: 69151603685 | Passcode: 5858
🔗 Zoom Link: https://epfl.zoom.us/j/69151603685?pwd=i3anGK0ZKAtaefafWrfGOIT6gPbGUt.1

⚠️ Online attendees: No direct interaction/support, but tutorial materials will be sent before the sessions.

📝 Register Now! (By March 30)
🔗 Registration Link: https://forms.gle/ZdkQCjxLymTjVehP7

#DFT #QuantumSimulations #MaterialsScience #ComputationalChemistry #PSI #AiiDAlab

🧪 VeloxChem
Next-generation quantum chemistry software

VeloxChem is a Python-based open-source quantum chemistry package designed for both interactive use and high-performance computing (HPC) environments. It supports Jupyter notebook integration and is optimized for modern and future hardware architectures.

⚙️ Key Features
• Kohn–Sham Density Functional Theory (DFT)
• Time-Dependent DFT (TDDFT)
• Complex Polarization Propagator (CPP)
• Linear, quadratic, and cubic response functions
• Potential Energy Surface (PES) exploration (ground/excited states)
• UV/Vis, X-ray absorption (XAS, XPS), ECD, TPA spectra
• Infrared (IR), Raman, and Resonance Raman Spectroscopy (RRS)
• Classical methods: MM, IM, MD, EVB
• Conformational search and polarizable embedding (PE)
• Localized properties (LoProp, RESP)

📚 Why VeloxChem?
• Enables interactive teaching of quantum chemistry
• Facilitates rapid method development
• Ideal for building simulation workflows and data-driven research

🔗 Documentation and resources:
👉 https://veloxchem.org/docs/intro.html

#VeloxChem #QuantumChemistry #DFT #TDDFT #Python #HPC #ComputationalChemistry #OpenSource #eChem #MolecularModeling

🚨 *It’s happening tomorrow!*
Join us for a *special extra event* at the Virtual Winter School on Computational Chemistry (VWSCC) featuring the launch of Q-Chem 6.3.

🧪 *Free registration* gives you access to:
• A full day of live webinars
• Hands-on exercises
• In-depth demos of new features
• Interaction with the Q-Chem developers

🕔 *Schedule (Central European Time - CET)*:
• 17:00 — *Introduction to Q-Chem & IQmol* (Shannon Houck)
• 17:30 — *Exercise: Plotting and Interpreting MOs and IR spectra*
• 17:50 — *DFT & Energy Decomposition Analysis* (Martin Head-Gordon)
• 18:20 — *Exercise: DFT & EDA*
• 18:40 — *Excited States* (Kaushik Nanda)
• 19:10 — *Exercises: Excited States & Spectroscopy*
• 19:30 — *Q-Cloud: Introduction and Demonstration* (Shannon Houck)
• 19:45 — *Closing Remarks & What’s New in Q-Chem 6.3* (Shannon Houck)

🔗 Sign up now (free): https://winterschool.cc

\#VWSCC #QChem #QChem63 #ComputationalChemistry #QuantumChemistry #DFT