18–20 December 2026 IIT Guwahati campus
Density functional theory for materials science
Three days at the terminal. Relax a bulk cell, read a band structure, build a slab, compute an adsorption energy, and run your first ab initio molecular dynamics trajectory — with VASP, on real systems.
- Seats
- 20Selected from applications
- Fee
- ₹5,000 / ₹10,000Students / faculty & industry, plus GST
- Included
- Stay & mealsOn the IIT Guwahati campus
- Applications close
- 15 Oct 2026Shortlist out 30 October
What the workshop sets out to do
Most researchers meet DFT as a wall: a licence they don't have, a cluster they can't log into, and a literature full of numbers whose provenance is unclear. Three days is enough to get past all three, provided none of the time goes on setup. That constraint shapes everything below.
-
Take participants from theory to a converged calculation
By the afternoon of the first day, everyone should have run a self-consistent calculation on a real solid and produced a band structure from it, not watched someone else do so.
-
Remove the setup barrier entirely
Cluster accounts, a working VASP environment, pseudopotentials and validated input files are ready before anyone arrives. Not one session is spent on installation or licensing.
-
Build judgement about accuracy, not just procedure
Running a calculation is easy; knowing whether the answer means anything is not. A dedicated session and every hands-on exercise return to convergence testing, functional choice, and validating against measured data.
-
Cover the three calculation types most materials work needs
Bulk electronic structure, surfaces with adsorption, and finite-temperature ab initio molecular dynamics. Between them these account for the large majority of DFT reported in catalysis, energy storage, sorbent and coatings research.
-
Connect the exercises to each participant's own problem
The closing case-study sessions on Day 3 work through systems participants bring with them, including the practical question of how much compute a proposed study will actually take.
-
Leave behind something usable
Input files, worked examples and submission scripts go home with everyone, so the first calculation after the workshop starts from a working template rather than a blank directory.
What the three days cover
Each topic is introduced in a lecture and then run the same day at the terminal. The sequence is deliberate: bulk before surfaces, surfaces before dynamics, because each builds on a converged result from the one before.
- Where ab initio methods fitWhat DFT can answer that other approaches in materials science cannot, and where it breaks down.
- The theory, in working formHohenberg–Kohn, the Kohn–Sham equations, and choosing an exchange–correlation functional.
- Calculations on simple solidsPlane waves, pseudopotentials, k-point meshes and cutoff convergence.
- Driving VASPINCAR, POSCAR, KPOINTS and POTCAR, and reading what the output is telling you.
- Knowing when a number is realConvergence testing and validation against experiment and literature.
- Density of states and band structureComputing both from a converged charge density, then interpreting them.
- Surfaces and interfacesBuilding slab models, choosing vacuum spacing, computing surface energy.
- Adsorption on a relaxed surfaceSurface relaxation and adsorption energies for adsorbates on your slab.
- Charge density difference and ELFSeeing where electrons move when a bond forms.
- Ab initio molecular dynamicsEnsembles, thermostats and running a trajectory that finishes in time.
- Case studiesTwo closing sessions applying all of it to real published problems, including your own.
What to bring
- A laptop that can hold an SSH session — every calculation runs on the workshop cluster, so nothing needs to be installed locally
- A structure file and a clear question, if you want your own system discussed in the Day 3 case studies
- Any papers whose reported calculations you are trying to reproduce or extend
What to know first
- Comfort with a Linux shell: moving around directories, editing a text file, submitting a job to a queue
- An undergraduate grounding in solid-state chemistry or physics: unit cells, reciprocal space, the idea of a band gap
- No prior VASP experience is assumed, and no quantum mechanics beyond a first course
What you leave able to do
These are the specific capabilities the three days are built around. If you can do all of them on the Friday after, the workshop worked.
- Set up, run and converge a self-consistent DFT calculation in VASP starting from a structure file
- Choose a k-point mesh, an energy cutoff and a functional, and show the convergence tests that justify each choice
- Compute a density of states and a band structure along a high-symmetry path, and read a band gap, an effective mass and an orbital character off them
- Build a slab model with sensible surface termination and vacuum spacing, and relax it
- Calculate an adsorption energy and judge whether the magnitude and geometry are physically reasonable
- Generate and interpret charge density difference and electron localization function plots to argue about bonding
- Run an ab initio molecular dynamics trajectory with a chosen ensemble and thermostat, and extract a property from it
- Diagnose a VASP job that has failed or refused to converge, and know which knob to turn
- Estimate the compute time a proposed study will need before committing to it
- Read the computational methods section of a paper critically and tell whether the results are trustworthy
Participants who attend all three days receive a certificate of participation from IIT Guwahati. There is no examination or assessment.
Who it is for
The workshop is pitched at people who have a concrete reason to compute something, rather than a general interest in the method. When applications exceed twenty, that is what the selection turns on.
Primary audience
PhD scholars and postdoctoral researchers
Especially those whose work has reached the point where a calculation would settle a question that experiment alone has not — a reaction mechanism, a preferred adsorption site, a band alignment.
Primary audience
Master's and final-year students
In chemical engineering, chemistry, physics, materials science and allied disciplines, with a thesis or project where electronic structure is part of the argument.
Also welcome
Faculty starting computational work
Those setting up or expanding a computational component in an experimental group, and who need a working picture of what is feasible before committing students to it.
Also welcome
R&D engineers from industry
Working on catalysts, battery materials, sorbents, coatings or corrosion, where screening candidate materials computationally would shorten an experimental programme.
Where the fit is poor
This is an applied, code-centred workshop. If you are looking for a rigorous treatment of many-body quantum theory, or a survey of DFT without running anything, the format will frustrate you.
It is equally not aimed at experienced VASP users. Advanced topics — hybrid functionals, DFT+U workflows, GW, machine-learned interatomic potentials — are mentioned in passing but not taught, and someone already comfortable with routine production calculations will find the first two days slow.
Schedule
Sessions run 9:30 a.m. to 4:30 p.m. on each of the three days, with tea breaks mid-morning and mid-afternoon and an hour for lunch.
Fee and what it covers
Two categories, one inclusive fee in each. Shortlisted applicants pay only after the list is announced — nothing is due at the time of applying.
Students and research scholars
₹5,000
plus GST as applicable
PhD scholars, postdoctoral researchers, and master's or final-year students enrolled at a recognised institution. A letter from your supervisor or head of department is required at registration.
Faculty and industry
₹10,000
plus GST as applicable
Faculty members at academic institutions, and R&D scientists and engineers from industry, national laboratories and government organisations.
What the fee covers
Identical in both categories
- Accommodation on the IIT Guwahati campus for the duration of the workshop
- All meals, plus tea at the scheduled breaks
- Cluster account and compute time for every hands-on session
- Tutorial input files, worked examples and lecture material to take away
- Certificate of participation
Travel to and from Guwahati is not included. Payment details are sent with the shortlist email; the fee must be paid by 5 November 2026 to hold the seat.
How selection works
Because the hands-on sessions are run at one machine per participant, the workshop is capped at twenty people. When applications exceed that number, seats are allotted on the fit between the applicant's current research and the material covered — a short description of what you would use DFT for carries more weight than anything else on the form. Category does not affect the decision; the two fee bands are about cost recovery, not priority.
Applications close on 15 October 2026, and the list of shortlisted applicants is announced on 30 October 2026. Everyone who applied hears back by that date at the email address given on the form. Shortlisted applicants then complete registration and pay the fee by 5 November 2026; seats not registered by then go to the waiting list.
Getting there
The IIT Guwahati campus is in North Guwahati, on the north bank of the Brahmaputra, about 20 km from Lokpriya Gopinath Bordoloi International Airport and 20 km from Guwahati railway station. Arrive on the evening of 17 December; rooms are available from that afternoon.
Dates to keep
Applications close
15 October 2026
The form below stops accepting entries at the end of the day. Late applications are not considered.
Shortlist announced
30 October 2026
The list of shortlisted applicants is published and everyone who applied is notified by email, with payment instructions for those shortlisted.
Registration closes
5 November 2026
Shortlisted applicants confirm their seat by completing registration and paying the fee. Unclaimed seats pass to the waiting list.
Workshop
18–20 December 2026
Three full days on the IIT Guwahati campus. Registration desk opens at 9:00 a.m. on 18 December.
Apply
Fill this in and send it to the organisers. You can open it as an email draft, or copy the text and send it yourself from any account.
Sent to tamalb@iitg.ac.in with the subject line “DFT Workshop 2026 — application”. Nothing is stored on this page; the details go straight into your own email client.
Questions
Do I need my own VASP licence?
No. Calculations during the workshop run on the institute's cluster under its licence. If you intend to continue using VASP afterwards, your own institution will need a licence of its own — that is worth sorting out before you arrive so you can pick up where the workshop leaves off.
Can I bring my own research problem?
Yes, and it helps. The Day 3 case-study sessions are set aside for discussing participants' own systems. Bring a structure file and a clear question, and describe the problem on the application form so it can be worked into the session.
Is the workshop residential?
Yes. The fee includes a room on campus and all meals for the duration, which is why the seat count is fixed. Rooms are available from the afternoon of 17 December and must be vacated by the morning of 21 December.
Which fee category applies to me?
PhD scholars, postdoctoral researchers and master's or final-year students pay ₹5,000 plus GST, with a letter from a supervisor or head of department at registration. Faculty members and those from industry, national laboratories or government organisations pay ₹10,000 plus GST. Both figures cover the same three days of accommodation, meals and cluster time, and both sit well below the real cost per participant.
Will there be a certificate?
Participants who attend all three days receive a certificate of participation from IIT Guwahati.
What if I am not shortlisted?
You will hear by 30 October either way. Applicants who are not shortlisted are kept on a waiting list and contacted if a seat goes unclaimed after registration closes on 5 November.