Webinars

On this page you can view our recent webinars on demand and register for our upcoming webinars! 


UPCOMING WEBINARS


Webinar: High Throughput Simulations in the Materials Design® MedeA Environment

Presented by Dr. Clive Freeman, CEO and President

The environment in which computational materials science is carried out is important. For example, if you are interested in exploring candidates for battery cathode materials in batteries, and screening the chemical potential of lithium ions in each such material, the number of candidates and variations is prohibitive when manual steps are required. However, the combination of the leading databases and advanced computational tools integrated in MedeA® make such calculations straightforward, even when hundreds or thousands of calculations are required.

This webinar is focused on high throughput calculations in the MedeA® environment. The screening of experimentally known materials for specific desirable properties, the computation of properties for hypothetical materials, and the sampling of configurational space for systems which evolves slowly using current molecular dynamics timescales, will all be discussed. Such capabilities provide unparalleled access to the power of CMSE methods, and build on the flexibility of the MedeA® environment, leading computational servers (such as VASP and LAMMPS), and the increasing availability of computational resources. High-throughput calculations in MedeA® provide information based on available experiment, a means to explore the effect of chemical composition on properties, and an improved understanding of the precision of computational results. The impacts of such capabilities are substantial and the underlying driver for their existence, the increased availability of computational resources will insure the ongoing development of high throughput methods for many years to come. This webinar will illustrate the high throughput calculations that are routinely practical in the MedeA® environment today.

This webinar series will run live on three dates, so choose the most convenient timing when you register.

  • Tue, June 6th: 10 am PDT / 11 am MST / 12 pm CST /1 pm EST USA / 7 pm Europe (CET)
  • Wed, June 7th: 7 am Pacific / 4 pm Europe (CET)
  • Thu, June 8th: 11 pm PDT minus 1 day / 8 am Europe (CET) / 11:30 am India (IST) / 2 pm China (CST) / 3 pm Japan (JST)
 
If you cannot attend – register anyway for any session, and we will send you a recording of the webinar after the last scheduled session.


WEBINARS ON DEMAND


VASP in MedeA® - a fast way from models to reliable results- with Dr. Walter Wolf

  • Wondering how first-principles calculations can SOLVE YOUR RESEARCH PROBLEM?
  • Looking for a powerful and convenient GRAPHIC USER INTERFACE for VASP?​
  • Want to learn more about HIGH THROUGHPUT screening of materials properties using MedeA®-VASP?

Dr. Wolf will use several applications in the field of metallurgy, semiconductor physics, and chemistry, to demonstrate the capabilities of MedeA®-VASP. 

 

Watch this webinar to:

  • LEARN how VASP's tight integration into the MedeA® software environment enables easy access to comprehensive structural databases and advanced model building capabilities, like surfaces and interfaces.
  • SEE how MedeA®’s infrastructure can operate in a focused or high throughput mode, and EXPLORE how our sophisticated analysis techniques examine the wealth of output data while automatically keeping track of all data connected with a given job.
  • EXPERIENCE how the MedeA® environment provides full interoperability between VASP and a range of other computational techniques including elastic, vibrational and thermodynamic properties, transport properties, reaction pathways, cluster expansion and also ab-initio based optimization of forcefield parameters.
  • DISCOVER what's NEW with MedeA®-VASP

More on VASP:
The Vienna Ab-initio Simulation Package (VASP) is the world’s leading first-principles solid state electronic structure program for solids, surfaces, and interfaces. Its proven accuracy and high level of computational robustness for standard computations such as geometry optimizations and ab initio molecular dynamics simulations is complemented by a wide array of advanced features, such as semi-local and highly accurate non-local functionals, capture of Van der Waals interactions, collinear and non-collinear magnetism as well as spin-orbit coupling. An extensive list of properties can be calculated without relying on empirical parameters, for instance dielectric and piezoelectric tensors, optical spectra, highly accurate band topology and gaps (GW), electric field gradients and NMR chemical shifts, and many more.

You can access the replay and receive a copy of the slides by watching here:

 

 

Supplemental Materials: 

Application Notes:

Related Publications:

 


From Band Structures to Electronic Materials with MedeA®

Accurate knowledge of the electronic states is at the core of understanding and designing materials. To achieve this goal, MedeA® with its fully integrated leading computational program VASP offers unique capabilities. In this webinar, we will demonstrate the construction of complex systems such as interfaces in semiconductor gate stacks, the calculation of accurate energy band structures, Schottky barriers, and effective work functions. As a comprehensive modeling environment, MedeA® includes as integral components structural databases and phase diagrams as starting point for the construction of atomistic models as well as a variety of tools for analyzing the calculated results. Together with a suite of other atomistic modeling tools, MedeA® addresses the full range from band structures to the multitude of properties of electronic materials.

Don't miss this free webinar!  This webinar series will run live on three dates, so please choose the most convenient timing when you register: 


You can access the replay and receive a copy of the slides by watching here: 

 
 
 

Supplemental Materials: 


Computational Polymer Science: Atomistic Modeling Tools and Materials Applications.

Polymers feature in a broad array of modern products and devices, either as individual homopolymers and copolymers, or more commonly in combination with other types of polymer, small molecule (gas, solvent or plasticizer), or inorganic and metallic components. 
This webinar will begin by summarizing the polymer-related atomistic model building, simulation and analysis tools integrated into the MedeA® software environment, which find uses in a variety of industries including aerospace and automotive, electronics, surface coatings and adhesives and personal care. We will then proceed to illustrate applications to a number of industrially important topics, including mechanical properties of bulk glassy engineering polymers, gas and small molecule permeability, gelation in densely cross-linked polymers, surface properties and adhesion, and studies of reinforced aerospace and automotive composite materials. 

You can access the replay and receive a copy of the slides by watching here: 

 

 

Supplemental Materials: 


Computational Metallurgy: Grain Boundaries, Diffusion, and Surface Reactivity. 

Atomic-scale simulations provide unique insight and property data, which are critical for understanding and solving metallurgical problems. To this end, the MedeA® software environment is built on leading computational approaches including VASP and LAMMPS, which are fully integrated together with comprehensive structural databases and a range of tools for constructing and analyzing atomistic models. An important feature is the ability to perform such calculations in high-throughput mode.

Erich Wimmer demonstrates the power of these capabilities  for
(i) the effect of alloying elements and impurities on the strength of grain boundaries
(ii) the prediction of mechanical properties
(iii) the diffusion of hydrogen in metals
(iv) the nucleation of dislocation loops, and
(v) molecular reactions on metal surfaces.

​You can access the replay and receive a copy of the slides by watching here: 

 
 
 

Supplemental Materials: 


Atomic-Scale Modeling With MedeA®: A Path To Innovation In Batteries 

Atomic-scale modeling empowers researchers and engineers, enabling the efficient computational screening and design of materials, and an understanding of experimental observations at the unprecedented level of detail.
In this webinar with René Windisk, you will learn how the integration of atomistic modeling, using the MedeA® software environment, in conjunction with experimental work, enables the design of low-strain electrodes.  Further discussion showcases applications related to Lithium-metal batteries, in addition to focusing on the phase stability and structural degradation of electrode materials and possible pathways to resolving such issues. Lastly, learn how to computationally screen a vast range of candidate materials.

You can access the replay and receive a copy of the slides by watching here: 

 
 

Supplementary Materials:


Classical (Forcefield) Methods for Chemistry and Catalysis

Join Xavier Rozanska and Marianna Yiannourakou for a session dedicated to the use of these methods in CHEMISTRY and CATALYSIS. Both experts provide an overview of how integrated approach to modeling helps you study the full catalytic cycle and understand chemical process for solid, fluid and multiphase systems.

You can access the replay and receive a copy of the slides by watching here: 

 

 

Supplementary Materials:


Classical (Forcefield) Methods for Modeling Materials on Atomic Scale

Whether you are a forcefields expert looking to accelerate your work, or an accomplished ab initio modeler needing to extend the length and time scales, or a practitioner looking to optimize the experimental work on large and complex systems – you will be able to gain new insights from Materials Design expert speakers, Paul Saxe and Ray Shan.

You can access the replay and receive a copy of the slides by watching here: 

 

 

 


MedeA® UNCLE: atomistic studies of crystalline systems at higher scales

Curious to see how the predictive power of Density Functional methods could extend to meso- and micro-scale?  MedeA®-UNCLE lets you study crystal structure, phase stability and ordering of real materials at such length scales. Join David Reith illustrating the method and its applications to metals, ceramics and other solid materials.

You can access the replay and receive a copy of the slides by watching here: