Efficient Dispersion-Corrected Hybrid DFT for Organic and Hybrid Organic-Inorganic Systems

Sep 25, 2024, 2:00 PM — Sep 26, 2024, 6:30 PM Europe/Berlin

Online (Zoom): https://us06web.zoom.us/j/82229121911

Marcus Neumann (Avant-garde Materials Simulation GmbH), Volker Blum (Duke University & MS1P e.V.)

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Join us for this webinar, consisting of expert talks and interactive hands-on sessions, on efficient dispersion-corrected hybrid DFT for organic and hybrid organic-inorganic systems with FHI-aims.

Hybrid density functionals, which incorporate a portion of exact exchange from Hartree-Fock theory, offer improved accuracy in electronic structure calculations compared to computationally cheaper, frequently used semilocal density functional approximations. This enhanced accuracy is crucial when modeling electronic and structural properties of complex organic and large hybrid organic-inorganic systems.

However, hybrid functionals alone do not adequately treat weak interactions such as van der Waals forces. To address this limitation, dispersion corrections are typically incorporated. This combination of hybrid DFT and dispersion corrections enables accurate modeling of systems where both electronic structure and weak interactions are important. These interactions can significantly influence material behavior and stability across various fields. In pharmaceutical research, they affect molecular crystal stability, impacting drug efficacy and bioavailability. In the semiconductor industry, they contribute to the development of materials with enhanced electronic properties for applications such as solar cells.

This webinar demonstrates how dispersion-corrected hybrid density functional theory, implemented in the all-electron code FHI-aims, provides an efficient and accurate approach to modeling organic and organic-inorganic hybrid systems.

Dr. Volker Blum, lead developer of FHI-aims, will discuss recent advances in efficiency and speed of all-electron hybrid density functionals within FHI-aims and for hybrid perovskite semiconductors. Dr. Marcus Neumann, CEO of Avant-garde Materials Simulation and an expert in crystal structure prediction (CSP), will present how his THRu(ST) method enables CSPs for pharmaceuticals without empirical inputs.

What will be covered?

• Explore the impact of different dispersion corrections, such as the Tkatchenko-Scheffler (TS), Many-Body Dispersion (MBD) and Exchange-Hole Dipole Model (XDM) methods, and density functionals on:
  • The THRu(ST) method for accurate crystal structure predictions under real-world conditions without empirical inputs.
  • Structure, Spin, Defects and Dopants in Hybrid Semiconductors from Dispersion-Corrected Hybrid DFT.

• Participate in a guided hands-on demonstration on cloud resources to learn how to model these systems with different dispersion corrections and density functionals in FHI-aims.

 

Both the webinar and hands-on session are free to attend without registration. The hands-on session is designed for novice users of FHI-aims, but may also be interesting to experienced users. Following along and running the calculations in the AWS cloud is completely free, allowing you to gain practical experience with FHI-aims.

We provide resources for running the calculations during the hands-on session, but participants need to register in advance to obtain access to the compute resources, and these resources are limited to 20 users per session. 

Register now!

Speakers and Talks:

Layered Hybrid Perovskites: Organic-Inorganic Semiconductors from Spin-Orbit Coupled Hybrid DFT

Dr. Volker Blum

Rooney Family Associate Professor, Duke University, USA & Vice Chair and Executive Board Member, MS1P e.V., Germany

 

Crystal structure predictions you can THRu(ST)

Dr. Marcus A. Neumann

CEO, Scientific and Technical Director, Avant-garde Materials Simulation GmbH, Germany

When? 

Webinar Talks + Q&A Wednesday, 25.09.2024: 08:00 - 09:30 EDT (USA East) 14:00 - 15:30 CEST (Europe) 17:30 - 19:00 IST (India)

Hands-On and Discussions Session 1 Thursday, 26.09.2024: 09:00 - 10:30 CEST (Europe) 12:30 - 14:00 IST (India) 15:00 - 16:30 CST (China) 16:00 - 17:30 JST (Japan)

Hands-On and Discussions Session 2 Thursday, 26.09.2024: 08:00 - 09:30 PDT (USA Pacific) 11:00 - 12:30 EDT (USA East) 17:00 - 18:30 CEST (Europe)

Please choose the hands-on and discussion block that fits your schedule the best.
 

Wednesday, September 25

2:00 PM → 3:30 PM Webinar Talks + Q&A

Thursday, September 26

9:00 AM → 10:30 AM Hands-On and Discussion Session 1

5:00 PM → 6:30 PM Hands-On and Discussion Session 2