DFT related softwares: VASP,ab initio,DFTB,ELK,WIEN2K

Thread starter Douasing
Start date Sep 22, 2014
Tags

Dft

In summary, DFT (Density Functional Theory) is a computational method used to study the electronic structure and properties of molecules and materials. VASP, ab initio, DFTB, ELK, and WIEN2K are all softwares that utilize DFT as the basis for their calculations. The main difference between VASP and ab initio softwares is that VASP is a specific software package that uses ab initio methods without approximations, while other ab initio softwares may use different algorithms. DFTB and ELK cannot be used for the same types of calculations, as DFTB is a semi-empirical method that approximates the electronic structure and ELK is a full-potential ab initio

Sep 22, 2014

Douasing

There are many DFT(density functional theory) related softwares,for example,VASP,ab initio,DFTB,ELK,WIEN2K,and so on. Which one do you use?
What are the advantages and disadvantages of these first principle softwares in your opinion?

Physics news on Phys.org

Sep 26, 2014

ModestyKing

I'd be interested in seeing the answer to this question as well :)

1. What does DFT stand for and how does it relate to these softwares?

DFT stands for Density Functional Theory, which is a computational method used to study the electronic structure and properties of molecules and materials. These softwares (VASP, ab initio, DFTB, ELK, WIEN2K) all utilize DFT as the basis for their calculations.

2. What is the main difference between VASP and ab initio softwares?

VASP (Vienna Ab initio Simulation Package) is a specific software package that uses ab initio methods, meaning it solves the Schrödinger equation without any approximations. Other ab initio softwares, such as Gaussian or GAMESS, may use different algorithms or approaches.

3. Can DFTB and ELK be used for the same types of calculations?

No, DFTB (Density Functional Tight Binding) is a semi-empirical method that approximates the electronic structure using a smaller set of basis functions, making it faster but less accurate than ab initio methods. ELK (Full-Potential Linearized Augmented Plane Wave) is a full-potential ab initio method that uses a different basis set and can handle more complex systems.

4. How do these softwares differ in terms of user-friendliness?

VASP and ab initio softwares require more expertise and knowledge of quantum mechanics to use effectively, while DFTB and ELK may be more user-friendly for beginners. WIEN2K is a user-friendly software that also offers advanced capabilities for experienced users.

5. Which software should I use for my specific research project?

The best software to use depends on the specific research question and the type of system being studied. VASP and ab initio methods are generally more accurate for studying properties of molecules and materials, while DFTB and ELK may be more suitable for larger systems or faster calculations. It is best to consult with experts in the field or try out different software to determine which is most appropriate for your project.