Finite-temperature electronic simulations without the Born-Oppenheimer constraint
نویسندگان
چکیده
منابع مشابه
Monotonicity of the electronic contribution to the Born - Oppenheimer energy
Let E(R) denote the ground-state energy of a single electron and two fixed nuclei of charges zA and zB a distance R apart. Let e(R) = E(R) z,z,R-' be the electronic contribution. We prove that ' e (R) increases as R does' in two different ways: using correlation inequalities and using the theory of log concave functions. Various extensions are described. The Hamiltonian, H , of N infinitely hea...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2012
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4755992