Literature DB >> 19475161

Time-dependent density functional theory of high excitations: to infinity, and beyond.

Meta van Faassen1, Kieron Burke.   

Abstract

We review the theoretical background for obtaining both quantum defects and scattering phase shifts from time-dependent density functional theory. The quantum defect on the negative energy side of the spectrum and the phase shift on the positive energy side merge continuously at E=0, allowing both to be found by the same method. We illustrate with simple, one-dimensional examples: the spherical well and the delta well potential. As an example of a real system, we study in detail elastic electron scattering from the He+ ion. We show how the results are influenced by different approximations to the unknown components in (time-dependent) density functional theory: the ground state exchange-correlation potential and time-dependent kernel. We also revisit our previously obtained results for e-H scattering. Our results are remarkably accurate in many cases, but fail qualitatively in others.

Entities:  

Year:  2009        PMID: 19475161     DOI: 10.1039/b901402k

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  1 in total

1.  A new cross-conjugated mesomeric betaine.

Authors:  Nivedita Sharma; Manjinder Kour; Raakhi Gupta; Raj K Bansal
Journal:  RSC Adv       Date:  2021-07-21       Impact factor: 4.036

  1 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.