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Local Density Approximation for Excited States
Physical Review XThe ground state of an homogeneous electron gas is a paradigmatic state that has been used to model and predict the electronic structure of matter at equilibrium for nearly a century.
Tim Gould, Stefano Pittalis
doaj +2 more sources
, 2020 iClick reactions between Au(I) acetylides PPh3Au–CCR, where R = nitrophenyl (PhNO2), phenyl (Ph), thiophene (Th), bithiophene (biTh), and dimethyl aniline (PhNMe2), and Au(I)–azide PPh3AuN3 provide digold complexes of the general formula R-1,5-bis ...
Jessica K. Heller (8747850) +5 more
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Two algorithms for excited-states quantum solvers: Theory and application to EOM-UCCSD [PDF]
, 2023 Near-term quantum devices promise to revolutionize quantum chemistry, but simulations with the current noisy intermediate-scale quantum (NISQ) devices are not practical due to their high susceptibility to errors.
Yongbin, Kim, Anna, Krylov
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Solvent-dependent dual emission processes in charge-transfer excited states of phenothiazine-triphenyltriazine conformers [PDF]
, 2022 We have investigated the solvent effects on charge-transfer excited states in a donor-acceptor type luminescent material, phenothiazine-triphenyltriazine (PTZ-TRZ), which has characteristic two conformers: quasi-axial and quasi-equatorial conformers ...
Masaki, Saigo +15 more
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Theoretical Determination of Rate Constants from Excited-States: Application to Benzophenone [PDF]
, 2021 A cost-effective method of theoretically predicting electronic transition rate constants from the excited-states of molecules is reported. This method is based on density functional theory calculations of electronic states and quantitative rate constant ...
Hironori, Kaji, Katsuyuki, Shizu
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Excited-State Absorption in Silver Nanoclusters
, 2021 To understand the decay mechanisms of plasmon resonances, we study the excited-state dynamics in atomistic silver clustersAg102+ (Td), Ag135+ (Ih), Ag131– (Oh), Ag191+ (D5h), Ag20 (Td), and Ag553– (Ih)using real-time time-dependent density functional ...
Gowri U. Kuda-Singappulige +3 more
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Targeted excited state algorithms [PDF]
The Journal of Chemical Physics, 2007 To overcome the limitations of the traditional state-averaging approaches in excited state calculations, where one solves and represents all states between the ground state and excited state of interest, we have investigated a number of new excited state algorithms. Building on the work of van der Vorst and Sleijpen [SIAM J. Matrix Anal. Appl. 17, 401 (
Dorando, Jonathan J. +2 more
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Hyperridge of triply excited states [PDF]
Physical Review A, 1988 We present a theory for the definition and the reliable calculation of correlated wave functions of a special class of triply excited states and for their rigorous geometrical analysis. This class is named the three-electron ionization ladder (THEIL) and refers to the simultaneous excitation of three electrons in valence states near threshold ...
Νικολαΐδης, Κλεάνθης A. +3 more
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Density-based Reactivity Theory Applied to Excited States [PDF]
, 2023 Excited states are essential to many chemical processes in photosynthesis, solar cells, light-emitting diodes, and so on, yet how to formulate, quantify, and predict physiochemical properties for excited states from the theoretical perspective is far ...
Xiaoyan, An +5 more
core +1 more source
Exchange Spin Coupling in Optically Excited States [PDF]
, 2022 In optically excited states in molecules and materials, coupling between local electron spins plays an important role for their photoemission properties and is interesting for potential applications in quantum information processing.
Torben, Steenbock +4 more
core +2 more sources