TY - JOUR
T1 - Electronic structure of strongly correlated systems emerging from combining path-integral renormalization group with the density-functional approach
AU - Imai, Yoshiki
AU - Solovyev, Igor
AU - Imada, Masatoshi
PY - 2005/10/21
Y1 - 2005/10/21
N2 - A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is constructed by a downfolding procedure using combinations of the constrained-LDA and the GW method. The obtained low-energy Hamiltonian is solved by the path-integral renormalization-group method, where spatial and dynamical fluctuations are fully considered. An application to Sr2VO4 shows that the scheme is powerful in agreement with experimental results. It further predicts a nontrivial orbital-stripe order.
AB - A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is constructed by a downfolding procedure using combinations of the constrained-LDA and the GW method. The obtained low-energy Hamiltonian is solved by the path-integral renormalization-group method, where spatial and dynamical fluctuations are fully considered. An application to Sr2VO4 shows that the scheme is powerful in agreement with experimental results. It further predicts a nontrivial orbital-stripe order.
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U2 - 10.1103/PhysRevLett.95.176405
DO - 10.1103/PhysRevLett.95.176405
M3 - Article
AN - SCOPUS:28844509758
VL - 95
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 17
M1 - 176405
ER -