Generalized Many-Body Expanded Full Configuration Interaction Theory
نویسندگان
چکیده
منابع مشابه
Equation of state for expanded fluid mercury: variational theory with many-body interaction.
A variational associating fluid theory is proposed to describe equations of state for expanded fluid mercury. The theory is based on the soft-sphere variational theory, incorporating an ab initio diatomic potential and an attractive many-body potential; the latter is evaluated with quantum chemical methods and expressed as a function of the local atomic coordination number and the nearest-neigh...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2019
ISSN: 1948-7185,1948-7185
DOI: 10.1021/acs.jpclett.9b02968