TY - JOUR
T1 - Exchange-correlation functional based on the density matrix
AU - Carlsson, A.
PY - 1997
Y1 - 1997
N2 - I present an exchange-correlation functional which incorporates the off-diagonal components of the one-electron density matrix. The functional is derived within tight-binding theory from interpolation between well-established limits, using a rigorous inequality. The functional, unlike the local-density approximation, obtains charge quantization for isolated atoms, fluctuating-dipole interactions, and Hubbard-gap effects. The results should greatly expand the range of problems treatable by ab initio simulations.
AB - I present an exchange-correlation functional which incorporates the off-diagonal components of the one-electron density matrix. The functional is derived within tight-binding theory from interpolation between well-established limits, using a rigorous inequality. The functional, unlike the local-density approximation, obtains charge quantization for isolated atoms, fluctuating-dipole interactions, and Hubbard-gap effects. The results should greatly expand the range of problems treatable by ab initio simulations.
UR - http://www.scopus.com/inward/record.url?scp=0001096812&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.56.12058
DO - 10.1103/PhysRevB.56.12058
M3 - Article
AN - SCOPUS:0001096812
SN - 1098-0121
VL - 56
SP - 12058
EP - 12061
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 19
ER -