# First-Principles Calculations: Explained

• angel 42
In summary, the conversation discusses the topic of first-principles calculations and the search for a good article on this subject. The purpose of these calculations is to solve fundamental equations without the use of empirical correction parameters. Examples of applications in semiconductor physics and other fields are mentioned, and a link to a relevant article is provided. The American Journal of Physics is also recommended as a source for introductory papers on this topic.
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

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

Last edited by a moderator:

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!

## 1. What are first-principles calculations?

First-principles calculations, also known as ab initio calculations, are a computational method used in physics, chemistry, and materials science to predict the properties of a system based on fundamental physical laws and principles without any empirical input.

## 2. How do first-principles calculations work?

First-principles calculations use quantum mechanical equations, such as the Schrödinger equation, to solve for the electronic structure of a system. This information is then used to calculate various properties, such as energy, forces, and electronic density. These calculations require a significant amount of computational power and are often performed using supercomputers.

## 3. What are the advantages of using first-principles calculations?

First-principles calculations provide accurate and reliable predictions of the properties of a system without the need for experimental data. This allows scientists to study systems that are difficult or impossible to observe in a laboratory setting. Additionally, these calculations can provide insights into the underlying physical processes and mechanisms of a system.

## 4. What are some common applications of first-principles calculations?

First-principles calculations have a wide range of applications, including studying the electronic structure and properties of materials, predicting the structure and stability of molecules, and simulating chemical reactions. They are also used in fields such as nanotechnology, biophysics, and environmental science.

## 5. What are the limitations of first-principles calculations?

While first-principles calculations are a powerful tool, they also have some limitations. These calculations are based on approximations and assumptions, which can introduce errors. They also require a significant amount of computational resources and time, making them impractical for studying large or complex systems. Additionally, these calculations may not be able to accurately capture certain phenomena, such as quantum tunneling or strong electron-electron interactions.

• Atomic and Condensed Matter
Replies
1
Views
2K
• Atomic and Condensed Matter
Replies
1
Views
2K
• Atomic and Condensed Matter
Replies
15
Views
2K
• Classical Physics
Replies
0
Views
574
• General Engineering
Replies
9
Views
1K
• Introductory Physics Homework Help
Replies
17
Views
1K
• Atomic and Condensed Matter
Replies
10
Views
2K
• Introductory Physics Homework Help
Replies
14
Views
761
• High Energy, Nuclear, Particle Physics
Replies
0
Views
585
• Atomic and Condensed Matter
Replies
29
Views
2K