Antiferromagnetic ground state of La2CuO4 : A parameter-free ab initio description
نویسندگان
چکیده
منابع مشابه
Global ab initio ground-state potential energy surface of N4.
We present a global ground-state potential energy surface for N4 suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation in N2-N2 collisions. To obtain the surface, complete active space second-order perturbation theory calculations were performed for the ground singlet state with an active space of 12 electrons in 12 orbitals and the maug-cc-...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2018
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.98.125140