TY - JOUR
T1 - Force calculation for orbital-dependent potentials with FP-(L)APW + lo basis sets
AU - Tran, Fabien
AU - Kuneš, Jan
AU - Novák, Pavel
AU - Blaha, Peter
AU - Marks, Laurence D.
AU - Schwarz, Karlheinz
N1 - Funding Information:
This work was supported by the projects IAA100100803 of the Grant Agency of the ASCR, P20271-N17 of the Austrian Science Fund, and WP 15 of the Austrian Grid. One of us (L.D.M.) acknowledges support by the US-NSF on grant number DMR-0455371/001. We also thank Dr. G.K.H. Madsen for useful discussions.
PY - 2008/12/1
Y1 - 2008/12/1
N2 - Within the linearized augmented plane-wave method for electronic structure calculations, a force expression was derived for such exchange-correlation energy functionals that lead to orbital-dependent potentials (e.g., LDA + U or hybrid methods). The forces were implemented into the WIEN2k code and were tested on systems containing strongly correlated d and f electrons. The results show that the expression leads to accurate atomic forces.
AB - Within the linearized augmented plane-wave method for electronic structure calculations, a force expression was derived for such exchange-correlation energy functionals that lead to orbital-dependent potentials (e.g., LDA + U or hybrid methods). The forces were implemented into the WIEN2k code and were tested on systems containing strongly correlated d and f electrons. The results show that the expression leads to accurate atomic forces.
KW - Computational materials science
KW - Density functional theory
KW - Forces
KW - Strongly correlated materials
KW - Structure optimization
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U2 - 10.1016/j.cpc.2008.06.015
DO - 10.1016/j.cpc.2008.06.015
M3 - Article
AN - SCOPUS:54049140329
SN - 0010-4655
VL - 179
SP - 784
EP - 790
JO - Computer Physics Communications
JF - Computer Physics Communications
IS - 11
ER -