First-Principles Calculations: Explained

[angel 42]

Hello, anyone knows a good article that describes the first-principles calculations please link or type the title of it, any idea what does it describes, appreciate your help.


42

 

[snapback]

hello

to my understanding, a first principle calculation, is the attempt to calculate properties of matter by solving the fundamental equations (e.g. Schroedinger Eq.) without introduction of empirical correction parameters. Special examples from semiconductor physics are:

• study of structure of impurity centers in semiconductors
• diffusion of impurities in semiconductor matrix.

but there are of course many more uses, e.g. in atomic physics, chemistry.

if you are e.g. interested in the calculation of electronic properties on materials then http://arxiv.org/pdf/physics/9806013 might be of some interest. The references therein would guide you further.

A good source for introductory papers is the American Journal of Physics (http://scitation.aip.org/ajp/ , maybe your library has a subscription

Hope could help you a little

 

[charng]

Hello! First-principles calculations refer to a type of computational modeling in which the properties and behavior of a system are derived from fundamental physical laws and principles, rather than relying on experimental data or empirical models. This approach is often used in materials science, chemistry, and physics to predict the behavior of complex systems at the atomic and molecular level. A good article that explains first-principles calculations is "Understanding First-Principles Calculations" by David Ceperley, which can be found here: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.3081. I hope this helps!