Electronic density response to molecular geometric changes from explicit electronic susceptibility calculations
نویسندگان
چکیده
منابع مشابه
Spectral density functionals for electronic structure calculations
We introduce a spectral density-functional theory which can be used to compute energetics and spectra of real strongly correlated materials using methods, algorithms, and computer programs of the electronic structure theory of solids. The approach considers the total free energy of a system as a functional of a local electronic Green function which is probed in the region of interest. Since we ...
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Purification and minimization methods for computation of the one-particle density matrix are compared. This is done by considering the work needed by each method to achieve a given accuracy in terms of the difference to the exact solution. Simulations employing orthogonal as well as non-orthogonal versions of the methods are performed using both element magnitude and cutoff radius based truncat...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2013
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4819070