Mixed quantum/classical (MQC) simulations treat the majority of a system classically and reserve quantum mechanics only for a few degrees of freedom that actively participate in the chemical process(es) of interest. In MQC calculations, the quantum and classical degrees of freedom are coupled together using pseudopotentials. Although most pseudopotentials are developed empirically, there are me...

The predictions of quantized state energies, as calculated by the empirical pseudopotential approach and by the 6 6 k p model are compared for the case of SiGe based quantum wells, grown in the [001] direction. Generally, the agreement is very good for energies up to few hundred meV away from the valence band top.

In this review, I will describe the combination of pseudopotentials and density functional theory to determine the electronic structure of matter. This combination called the pseudopotential-density functional method (PDFM) represents the most popular technique for examining a wide range of structural and electronic properties. I will will illustrate applications of the PDFM to problems of curr...

Under both normal gravity and microgravity conditions, pool boiling is an efficient mode of heat transfer which has been widely applied in practice. Studying the influence gravitational acceleration on not only academic significance, but also helpful for design space equipment related to boiling. With development computer technology, numerical method a new reliable way investigate under differe...

We implemented the state-specific Brillouin–Wigner coupled-cluster method for the complete model space spanned by four reference configurations generated by two electrons in two active orbitals. We applied the method (together with the previously suggested a posteriori size-extensivity correction) to the calculation of spectroscopic constants of the IBr molecule, using averaged relativistic eff...