28. Prof. Giulia Galli - Quantum Simulations of Sustainable Materials

Full title: Quantum Simulations of Sustainable Materials
Speaker: Prof. Giulia Galli (University of Chicago and Argonne National Laboratory, U.S.)
00:00 - Introduction
02:45 - Beginning of the talk
11:00 - Photo- and electro-chemical processes
13:53 - Complexity of many-component systems
18:10 - Atomistic structural models
22:46 - Validation of structural models
29:56: Q1: How often do people do validation?
31:48: Q2: Other ways to validate structural models?
32:35: Q3: Complexity of computational spectroscopy
35:00: Q4: Band alignment with water
36:34 - Computational spectroscopy
42:32 - Semiconductor-water interfaces
50:55 - Q5: Statistical significance of calculated values + charge dynamics
59:41 - Defective surfaces
1:02:48 - Charge transfer at photoelectrochemical interfaces
1:07:45 - Role of surface morphology
1:13:36 - Intermediate summary and open questions
1:16:16 - Q6: Implicit or explicit solvation models
1:19:17 - Q7: Slab size when modeling a surface with adsorption
1:21:10 - Electrified interfaces
1:27:03 - Conclusions and current challenges
1:35:03 - Q8: Machine learning for first-principles calculations
1:39:02 - Q9: Developing theoretical frameworks or performing calculations?
1:42:25 - Q10: Zeta-potential
1:45:05 - Q11: Conductivity of materials via non-equilibrium Green’s function
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Abstract:
I will discuss recent progress in gaining understanding and scoping design rules for sustainable materials, namely solids and molecules that are useful to develop sustainable energy sources. I will present results obtained by carrying out first-principles simulations, coupled with computational spectroscopic techniques and, in some cases, with advanced sampling methods. I will focus on several examples to highlight both the successes and the challenges of quantum simulations, including in the study of oxides for photoelectrodes and low power electronics, and of electrified aqueous interfaces.

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00:00 - Introduction 02:45 - Beginning of the talk 11:00 - Photo- and electro-chemical processes 13:53 - Complexity of many-component systems 18:10 - Atomistic structural models 22:46 - Validation of structural models 29:56: Q1: How often do people do validation? 31:48: Q2: Other ways to validate structural models? 32:35: Q3: Complexity of computational spectroscopy 35:00: Q4: Band alignment with water 36:34 - Computational spectroscopy 42:32 - Semiconductor-water interfaces 50:55 - Q5: Statistical significance of calculated values + charge dynamics 59:41 - Defective surfaces 1:02:48 - Charge transfer at photoelectrochemical interfaces 1:07:45 - Role of surface morphology 1:13:36 - Intermediate summary and open questions 1:16:16 - Q6: Implicit or explicit solvation models 1:19:17 - Q7: Slab size when modeling a surface with adsorption 1:21:10 - Electrified interfaces 1:27:03 - Conclusions and current challenges 1:35:03 - Q8: Machine learning for first-principles calculations 1:39:02 - Q9: Developing theoretical frameworks or performing calculations? 1:42:25 - Q10: Zeta-potential 1:45:05 - Q11: Conductivity of materials via non-equilibrium Green’s function