First-Principles studies of the dielectric and optical properties of SiO2 with nonempirical range-separated hybrid functionals
Oral-In-person · Withdrawn
Abstract
Authors: Ashley Mahadeo 1, Sijia Ke 12, Jeffrey Neaton 123
Affiliations:
1 University of California, Berkeley,
2 Lawrence berkeley national laboratory,
3 Kavli Energy NanoScience Institute at Berkeley, Berkeley, CA 94720, USA
SiO2 is abundant in nature and has many applications. There are several known polymorphs, including alpha-quartz, which is also chiral. In this work, we perform state-of-the-art ab initio density functional theory with non-empirical range-separated hybrid functionals and GW-BSE calculations on on chiral and nonchiral phases of SiO2, to understand the role of atomic-scale chirality and optical and electronic properties. We discuss the efficacy of hybrids and GW-BSE for studying these systems in the context of experiments. This work supported by DOE and computational resources provided by NERSC.
Affiliations:
1 University of California, Berkeley,
2 Lawrence berkeley national laboratory,
3 Kavli Energy NanoScience Institute at Berkeley, Berkeley, CA 94720, USA
SiO2 is abundant in nature and has many applications. There are several known polymorphs, including alpha-quartz, which is also chiral. In this work, we perform state-of-the-art ab initio density functional theory with non-empirical range-separated hybrid functionals and GW-BSE calculations on on chiral and nonchiral phases of SiO2, to understand the role of atomic-scale chirality and optical and electronic properties. We discuss the efficacy of hybrids and GW-BSE for studying these systems in the context of experiments. This work supported by DOE and computational resources provided by NERSC.
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Presenters
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Ashley Mahadeo
- University of California, Berkeley