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Non-adiabatic approximations in time-dependent density functional theory: progress and prospects

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摘要 Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics.Although in principle exact,the predictivity of the calculations is limited by the available approximations for the exchange-correlation functional.In particular,it is known that the exact exchange-correlation functional has memory-dependence,but in practise adiabatic approximations are used which ignore this.Here we review the development of non-adiabatic functional approximations,their impact on calculations,and challenges in developing practical and accurate memory-dependent functionals for general purposes.
出处 《npj Computational Materials》 SCIE EI CSCD 2023年第1期1105-1119,共15页 计算材料学(英文)
基金 Financial support from the National Science Foundation Award CHE-2154829(N.T.M.) from the Department of Energy,Office of Basic Energy Sciences,Division of Chemical Sciences,Geosciences and Biosciences under Award No.DESC0020044 the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No.101030447(L.L.)are gratefully acknowledged.
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