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Many Body Perturbation Theory

All articles tagged with #many body perturbation theory

technology5 hours ago•4 min saved

Theory-guided design accelerates solar-fuel catalysts from polyheptazine imides

Researchers developed and validated a reproducible theory based on many-body perturbation theory to predict how different metal ions affect the structure, band gaps, and light absorption of polyheptazine imides, testing 53 ions and eight synthesized materials; the results, confirmed by measurements of hydrogen peroxide production, enable faster, targeted design of solar-to-chemical catalysts for water splitting and CO2 reduction.

via ScienceDaily|

#carbon-nitride #many-body-perturbation-theory #materials-design

science2 years ago•3 min saved

Unraveling Water's Electronic Structure: A Theoretical Breakthrough

EPFL researchers have made significant progress in understanding water's electronic structure by using many-body perturbation theory with effective vertex corrections, a complex mathematical framework that accounts for the interactions of multiple particles within a system. Their study provides a more accurate understanding of water's electronic properties, such as its ionization potential, electron affinity, and band gap, which are crucial for various applications including biological systems, environmental cycles, and technological advancements like solar energy conversion. This theoretical development could also lay the groundwork for achieving accurate electronic structures of materials and revolutionize our fundamental understanding of electronic properties in condensed matter science.

via Phys.org|

#electronic-structure #epfl-researchers #many-body-perturbation-theory