Materials Square

[Event Recap] ONE DAY DFT Workshop: From Theory to Hands-on

Our ONE DAY workshop on DFT — from basic concepts to hands-on practice — has been successfully completed. Throughout the day, participants explored how to apply simulation to their research, from theory to real practice.

Thank you to everyone who joined us! :)

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버추얼랩에서 진행된 DFT 원데이 워크숍이 성공적으로 마무리되었습니다. 함께해주신 모든 분들께 감사드립니다!😊

👉 Visit Materials Square: https://www.matsq.com

We attended TMS 2026!

Thank you to everyone who visited the Materials Square booth.
It was exciting to meet so many researchers and talk about DFT, MD, and CALPHAD simulations,
and to see the strong interest in cloud-based research platforms.

We’re looking forward to bringing even better platforms to support your research!

👉 Visit Materials Square: https://www.matsq.com

🧠 Simulation Tip of the Month: Density of States (DOS)
Understanding electronic structure is essential in materials research.
The density of states (DOS) describes the number of allowed electron states at each energy level.

With a DOS graph, you can:
✔ Identify the band gap (VBM–CBM energy difference)
✔ Determine if a material is a metal, semiconductor, or insulator

Learn more through our blog series and tips on Materials Square.

🔗 Blog Part 1: https://www.materialssquare.com/blog/easy-to-get-but-contains-a-lot-of-information-density-of-states
🔗 Blog Part 2: https://www.materialssquare.com/blog/7-easy-to-get-but-contains-a-lot-of-information-density-of-states-2
🔗 Blog Part 3: https://www.materialssquare.com/blog/8-easy-to-get-but-contain-a-lot-of-information-density-of-states-3
🔗 MatSQ Tip (EN): https://www.materialssquare.com/blog/matsq-tip-ms5-dos-en
🔗 MatSQ Tip (KO): https://www.materialssquare.com/blog/matsq-tip-ms5-dos-kor

👉 Try it now on Materials Square: https://www.materialssquare.com

#6 Easy to Get, but Contains a Lot of Information, Density of States(1) - Materials Square How to get the Density of states using the Quantum Espresso

🔬[Semiconductor Simulation Series] Week1: Electronic Structures of Bulk Materials
This week, we explore how to calculate and analyze electronic structures using density functional theory (DFT).

We compare:
✔ Band Structure diagrams
✔ Density of States (DOS) plots

🔹Materials studied:
Silicon (semiconductor), Copper (metal), and Sodium Chloride (insulator).

Discover how electronic structure defines material behavior.
🔗 Learn more: https://community.materialssquare.com/t/semiconductor-lab-1-electronic-structures/1251
👉 Try it now on Materials Square: https://www.matsq.com

🧠 Simulation Tip of the Month: Nudged Elastic Band (NEB)
The Nudged Elastic Band (NEB) method helps identify the minimum energy path between initial and final states — just like finding the easiest path over a mountain.

With NEB, you can study:
✔ Diffusion mechanisms
✔ Phase transitions
✔ Migration energy in materials

Explore NEB with our tutorial and guides on Materials Square.
🔗 Tutorial Video: https://www.youtube.com/watch?v=smQS4U5Roco&t=2s
🔗 Blog: https://www.materialssquare.com/blog/matsq-tip-neb-en
🔗 Docs: https://www.materialssquare.com/docs/en/modules-simulation
👉Try it now on Materials Square: https://www.materialssquare.com

[Materials Square] Nudged Elastic Band (NEB) Simulation | Quantum Espresso Cloud-based materials simulation platform - https://www.materialssquare.comNudged elastic band(NEB) is a method to find the minimum energy path(MEP) that con...

🧪 Chemistry Simulation Series – Week 7: Viscosity
Why do polymers flow more easily as temperature increases?
In this week’s lab, we explore viscosity through Molecular Dynamics (MD) simulations, connecting molecular motion to macroscopic material behavior.

👉 Read more & download materials here: https://community.materialssquare.com/t/chemistry-lab-7-viscosity/1244
👉 Try it now on Materials Square: https://www.materialssquare.com/

🔬 Chemistry Simulation Series – Week 6: Glass Transition Temperature
This week, we calculate the glass transition temperature (Tg) of polymers using molecular dynamics.

🔗 Read more & download materials here: https://community.materialssquare.com/t/chemistry-lab-6-glass-transition-temperature/1240
👉 Try it now on Materials Square: https://www.materialssquare.com/

🔬 Chemistry Simulation Series – Week 5: Energy Pathway
This week, we explore the energy pathway of an SN2 reaction.
Using quantum chemistry, we visualize the full reaction path from reactants to products, including the transition state.

🔗 Read more & download materials here: https://community.materialssquare.com/t/chemistry-lab-5-energy-pathway/1236
👉 Try it now on Materials Square: https://www.materialssquare.com/

🔬Chemical Simulation Series - Week4: UV-Visible Spectroscopy
This week, we explore UV-Visible Spectroscopy of Ethylene!
Using TDDFT, we simulate electronic excitations and predict absorption peaks around 150 nm (π→π* transition).

🔗 Read more & download materials here: https://community.materialssquare.com/t/chemistry-lab-4-uv-visible-spectroscopy/1223
👉 Try it now on Materials Square: https://www.materialssquare.com/

🔬Chemical Simulation Series - Week3: Vibrational Analysis

How can we analyze molecular vibrations using quantum chemistry?
This card news walks through the full workflow—from DFT optimization to IR and Raman spectrum analysis—using chloroform (CHCl₃)as an example.
Explore how computational chemistry reveals molecular motion without experiments!

🔗 Read more & download materials here: https://community.materialssquare.com/t/chemistry-lab-3-vibrational-analysis/1222
👉 Try it now on Materials Square: https://www.materialssquare.com/

🔬[Chemical Simulation Series] Week2: Structural Isomer
This week, we compare structural isomers of N-Methylacetamide —
and even tiny geometric differences can shift molecular stability.

With Materials Square, you can:
✔ Build molecules
✔ Run geometry optimization
✔ Compare energy, dipole, and HOMO-LUMO with ease

🔗 Read more & download materials here: https://community.materialssquare.com/t/chemistry-lab-2-structural-isomer/1221
👉 Try it now on Materials Square: https://www.materialssquare.com/