orbitals
National Institutes of Health
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For study of quantum self-frictional (SF) relativistic nucleoseed spinor-type tensor (NSST) field theory of nature (SF-NSST…
This work presents the formalism for evaluating molecular SCF equations, as adapted to four$-$component Dirac spinors, which in…
Conventional natural and Brueckner orbitals (BOs) are rather frequently used for improving active orbital spaces in various…
The reliability of force fields is one of today's major challenges in atomic scale computer simulations. We show how to generate…
By means of many-body perturbation theory (MBPT) it is shown that minimizing the energy expectation value of a closed-shell…
By the example of sp-bonded semiconductors, we illustrate what 3rd-generation muffintin orbitals (MTOs) are. We demonstrate that…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for…