2 papers
cond-mat.mtrl-sci2025
Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms
Benran Zhang, Daniel Weinberg, Chih-En Hsu +9
Advanced ab initio materials simulations face growing challenges as increasing systems and phenomena complexity requires higher accuracy, driving up computational demands. Quantum…
physics.comp-ph2025
Ab Initio Mechanisms and Design Principles for Photodesorption from TiO
Aaron R. Altman, Felipe H. da Jornada
Photocatalytic reactions often exhibit fast kinetics and high product selectivity, qualities which are desirable but difficult to achieve simultaneously in thermally driven process…