Optimizing the U value for DFT+U calculation of paramagnetic solid-state NMR shifts by double Fermi-contact-shift verification
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.136779
Abstract: The isotropic chemical shifts can be calculated either by full-electron configuration, or by hybrid functionals, which costs a large amount of computational resources. To save the time, DFT+U could be employed to calculate the isotropic… read more here.
Keywords: dft; value; double fermi; shift verification ... See more keywords
Double Fermi resonance: High pressure Raman investigations on hexachloroethane
Sign Up to like & getrecommendations! Published in 2017 at "Vibrational Spectroscopy"
DOI: 10.1016/j.vibspec.2017.04.002
Abstract: Abstract Traditional Fermi resonance is a vibrational mixing between a fundamental and a combinational or overtone mode. What will happen when the resonance occurs between a generated fundamental and an overtone mode? In this report,… read more here.
Keywords: double fermi; mode; fermi resonance; resonance ... See more keywords
Impurity immersed in a double Fermi sea
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review A"
DOI: 10.1103/physreva.102.033322
Abstract: We present a variational calculation of the energy of an impurity immersed a double Fermi sea of non-interacting Fermions. We show that in the strong-coupling regime, the system undergoes a first order transition between polaronic… read more here.
Keywords: double fermi; fermi sea; impurity immersed; immersed double ... See more keywords