We present an {efficient|effective} set of {methods|techniques|strategies|approaches|procedures|solutions} for propagating excited-state dynamics involving {a large|a sizable|a big} {number of|quantity of|variety of} electronic states {based on|according to|depending on|determined by} a configuration interaction singles (CIS) electronic state overlap scheme. {Specifically|Particularly|Especially}, (i) following Head-Gordon et al, we implement an {exact|precise} evaluation {of the|from the|in the|on the|with the|of your} overlap of singly-excited electronic states at {different|various|distinct|diverse|unique|distinctive} nuclear geometries {using|utilizing|making use of|employing|working with|applying} a biorthogonal basis, and (ii) we employ a unified protocol for {choosing|selecting|picking|deciding on|deciding upon|picking out} the {correct|right|appropriate} phase for {each|every|each and every|every single} adiabat at {each|every|each and every|every single} geometry. For many-electron systems, the {combination|mixture} {of these|of those} {techniques|methods|strategies|tactics|approaches|procedures} {significantly|considerably|substantially|drastically} reduces the computational {cost|price|expense} of integrating the electronic Schrodinger equation and imposes minimal overhead on {top|leading|best|prime|top rated|major} {of the|from the|in the|on the|with the|of your} underlying electronic structure calculation. As a demonstration, we calculate the electronic excited-state dynamics {for a|to get a|for any} hydrogen molecule scattering off a silver metal cluster, focusing on high-lying excited states {where|exactly where} {many|numerous|several|a lot of|quite a few|lots of} electrons {can be|may be|could be|might be|is often|is usually} excited collectively and crossings are plentiful. Interestingly, we {find|discover|locate|uncover|come across|obtain} that the high-lying, plasmon-like collective excitation spectrum {changes|modifications|adjustments|alterations} with nuclear dynamics, highlighting the {need to|have to|must|ought to|should|really need to} simulate non-adiabatic nuclear dynamics and plasmonic excitations simultaneously. {In the|Within the|Inside the} future, the {combination|mixture} of {methods|techniques|strategies|approaches|procedures|solutions} presented {here|right here} {should|ought to|must|need to|really should|should really} {help|assist|aid|support|enable|assistance} theorists {build|develop|construct|create|make} a mechanistic understanding of plasmon-assisted charge transfer and excitation {energy|power} relaxation processes {near|close to} a nanoparticle or metal surface. Price of 1310405-06-1 Buy(S)-2-Piperidinone-6-carboxylic acid PMID:23537004
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