QUantum Applications In Liquids (Quail)
Electronic properties of irregular materials
01 / Predictive
Quail technology treats electronic states and their environment on equal footing. As a result, the state broadening and energy shifts are 100% consistent with the material setting. Irregularities, impurities, disorder etc. are all treated explicitly.
02 / General
The Quail modeling tool accepts any structure setup and any Hamiltonian that describes the a central area of the material and its environmental setting. Any first principles functional is compatible with the Quail approach.
03 / Fast
The Quail modeling tool solves nonequilibrium Green's functions with recently developed recursive algorithms. Adaptive mesh algorithms and complex contour integrals ensure that the computations are limited to the essentials. Users are allowed to customize focal points of calculations.
About Quail Modeling
Including the dynamic interaction of electrons in focus areas with their environments is key to reliably predicting material properties. Quail Modeling offers a tool to simulate hundreds of atoms surrounded by millions of explicitly discretized atoms. In this way, any material setup, be it regular, irregular, quasi-periodic or even amorphous are covered in high detail
Quail modeling introduces the nonequilibrium Green's function method into predictive material science. This method is well established in physics and nanodevice engineering for handling dynamic environments most consistently and to predict nano-system properties most accurately.
Quail Modeling LLC, 3229 Edgerton street, West Lafayette, IN, USA