Carbon Webinar 4 - Simulating carbon materials with machine learning by Dr. Miguel Caro скачать в хорошем качестве

Carbon Webinar 4 - Simulating carbon materials with machine learning by Dr. Miguel Caro

Abstract: To simulate the atomic structure of carbon materials reliably an accurate method is required; because many of these materials are disordered, this method also needs to be computationally affordable (to accommodate large simulation boxes). The emergence of machine learning (ML) potentials in the last decade has made it possible to bridge the gap between speed and accuracy and opened the door for unprecedented level of detail in nanocarbon simulation. In this talk I will discuss how we have used ML potentials and related techniques to carry out predictive studies on the structure and properties of carbon materials, especially amorphous carbon. I will also discuss our latest developments in addition of van der Waals corrections to ML potentials and prediction of X-ray spectroscopy, both with applications to carbon materials. The Carbon Webinar connects carbon scientists with the latest research being undertaken by colleagues around the world.​ Zoom webinars will run every fortnight alternating between two different timings to enable as many people to attend as possible. A 40-minute plenary-style talk will be followed by a short discussion based on submitted questions. Recordings will be uploaded to YouTube. For more details on upcoming talks see our website: https://www.australiancarbonsociety.o...