TY - JOUR
T1 - Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory
AU - Grossi, Juri
AU - Kooi, Derk P.
AU - Giesbertz, Klaas J.H.
AU - Seidl, Michael
AU - Cohen, Aron J.
AU - Mori-Sánchez, Paula
AU - Gori-Giorgi, Paola
PY - 2017/12/12
Y1 - 2017/12/12
N2 - Exact pieces of information on the adiabatic connection integrand, λ, which allows evaluation of the exchange-correlation energy of Kohn-Sham density functional theory, can be extracted from the leading terms in the strong coupling limit (λ → ∞, where λ is the strength of the electron-electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy functional in the simple case of two electrons confined in one dimension, confirming the asymptotic exactness of these two terms. We then carry out a first study on the incorporation of the Fermionic statistics at large coupling λ, both numerical and theoretical, confirming that spin effects enter at orders ~e-λ.
AB - Exact pieces of information on the adiabatic connection integrand, λ, which allows evaluation of the exchange-correlation energy of Kohn-Sham density functional theory, can be extracted from the leading terms in the strong coupling limit (λ → ∞, where λ is the strength of the electron-electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy functional in the simple case of two electrons confined in one dimension, confirming the asymptotic exactness of these two terms. We then carry out a first study on the incorporation of the Fermionic statistics at large coupling λ, both numerical and theoretical, confirming that spin effects enter at orders ~e-λ.
UR - http://www.scopus.com/inward/record.url?scp=85038246836&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85038246836&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.7b00998
DO - 10.1021/acs.jctc.7b00998
M3 - Article
AN - SCOPUS:85038246836
SN - 1549-9618
VL - 13
SP - 6089
EP - 6100
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 12
ER -