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physics.chem-ph2025★ 3 cited
Deep quantum Monte Carlo approach for polaritonic chemistry
Yifan Tang, Gian Marcello Andolina, Alica Cuzzocrea +5
Recent years have witnessed a surge of experimental and theoretical interest in controlling the properties of matter, such as its chemical reactivity, by confining it in optical ca…
physics.chem-ph2025
Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo
Zeno Schätzle, P. Bernát Szabó, Alice Cuzzocrea +2
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energ…