The Times They Are a-Changin': A New Age for Computational Materials Science
Event details
| Date | 13.04.2017 |
| Hour | 16:00 › 17:00 |
| Speaker |
Prof. Nicola Marzari Laboratory of theory and simulation of materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL Lausanne |
| Location | |
| Category | Conferences - Seminars |
ChE-602 - Recent Events in Energy seminar series
The last 30 years have seen the steady and exhilarating development of powerful quantum simulation techniques, often based on density-functional theory, to understand, predict, or even design the properties of complex molecules or materials. Since these simulations are performed without any experimental input or parameter they can streamline, accelerate, or replace actual physical experiments. This is a far-reaching paradigm shift, substituting the cost- and time-scaling of brick-and-mortar facilities, equipment, and personnel with those, very different, of computing engines.
Nevertheless, computational science remains anchored to a renaissance model of individual artisans gathered in a workshop, under the guidance of an established practitioner. Great benefits could follow from rethinking such model, while adopting concepts and tools from computer science for the automation, management, preservation, analytics, and dissemination of these computational efforts.
I will offer my perspective on the current state-of-the-art in the field, its power and limitations, the role and opportunities of high-throughput computing, and some examples that hint at the novel approaches that are emerging.
The last 30 years have seen the steady and exhilarating development of powerful quantum simulation techniques, often based on density-functional theory, to understand, predict, or even design the properties of complex molecules or materials. Since these simulations are performed without any experimental input or parameter they can streamline, accelerate, or replace actual physical experiments. This is a far-reaching paradigm shift, substituting the cost- and time-scaling of brick-and-mortar facilities, equipment, and personnel with those, very different, of computing engines.
Nevertheless, computational science remains anchored to a renaissance model of individual artisans gathered in a workshop, under the guidance of an established practitioner. Great benefits could follow from rethinking such model, while adopting concepts and tools from computer science for the automation, management, preservation, analytics, and dissemination of these computational efforts.
I will offer my perspective on the current state-of-the-art in the field, its power and limitations, the role and opportunities of high-throughput computing, and some examples that hint at the novel approaches that are emerging.
Practical information
- General public
- Free
Organizer
- ChE-602