Commonly used simulation software for scientific research

Nowadays, various theoretical simulations or numerical calculations are more and more used in scientific research. The direct use of mature commercial simulation software is often the first choice for researchers to solve problems. At present, there are many simulation softwares, and how to find the software suitable for your research direction is a very critical issue. Otherwise, I spent a lot of time and energy to learn a piece of software, and finally found that the software is not the most suitable research direction for me.

The simulation software commonly used in scientific research can be divided into the following three categories:

• Mathematical calculation software, such as Maple, MATLAB, Mathematica;

•Chemical simulation software, VASP, Materials Studio, Gaussian;

•Physics and engineering simulation software, such as ANSYS, ABAQUS, COMSOL, etc.

These softwares all have some numerical calculation or simulation functions, but their functions and application areas are quite different.

Mathematical calculation software

Mathematical calculation software, they can help calculate various mathematical operations and equation solving, as well as process and calculate data. Commonly used software includes MATLAB, Mathematica, and Maple. MATLAB is a combination of the two words matrix&laboratory, which means matrix factory. Its basic data unit is matrix. It is a high-tech computing environment released by Mathworks in the United States for scientific computing, visualization and interactive programming. MATLAB is also a set of programming languages. It largely gets rid of the editing mode of traditional non-interactive programming languages. Users can easily realize numerical analysis, matrix calculation, visualization of scientific data and the construction of nonlinear dynamic systems by writing MATLAB programs. Many powerful functions such as model and simulation. Both Mathematica and Maple can provide very powerful symbolic calculation functions that can implement various complex mathematical operations. The above mathematical software has powerful calculation functions, but requires higher mathematics and programming skills.

Chemistry simulation software

Chemistry simulation software, they are widely used in chemistry, materials and other disciplines. These software are mainly aimed at the simulation and calculation of microscopic problems at the molecular level. Under the premise of given molecular results, it can calculate the spectral properties, electronic structure, and molecular differences of materials. The energy level of the conformation and so on. Theoretical methods are mainly divided into first-principles calculations based on quantum mechanics, density functional theory, and molecular mechanics based on Newtonian mechanics. VASP, Materials Studio, and Gaussian are common quantum chemistry simulation software. At present, the three softwares contain many modules and have simulation functions based on different algorithms, which can calculate the structural parameters of materials (bond length, bond angle, lattice constant, atomic position, etc.) ) And configuration, calculating the equation of state and mechanical properties of the material, calculating the electronic structure of the material (energy level, charge density distribution, energy band, electronic density of state and ELF), calculating the optical properties of the material, calculating the magnetic properties of the material, Calculate the lattice dynamic properties of materials (phonon spectrum, etc.), surface system simulation (reconstruction, surface state and STM simulation), ab initio molecular dynamics simulation, etc.

Physics and engineering simulation software

Chemistry simulation software

Chemistry simulation software, they are widely used in chemistry, materials and other disciplines. These software are mainly aimed at the simulation and calculation of microscopic problems at the molecular level. Under the premise of given molecular results, it can calculate the spectral properties, electronic structure, and molecular differences of materials. The energy level of the conformation and so on. Theoretical methods are mainly divided into first-principles calculations based on quantum mechanics, density functional theory, and molecular mechanics based on Newtonian mechanics. VASP, Materials Studio, and Gaussian are common quantum chemistry simulation software. At present, the three softwares contain many modules and have simulation functions based on different algorithms, which can calculate the structural parameters of materials (bond length, bond angle, lattice constant, atomic position, etc.) ) And configuration, calculating the equation of state and mechanical properties of the material, calculating the electronic structure of the material (energy level, charge density distribution, energy band, electronic density of state and ELF), calculating the optical properties of the material, calculating the magnetic properties of the material, Calculate the lattice dynamic properties of materials (phonon spectrum, etc.), surface system simulation (reconstruction, surface state and STM simulation), ab initio molecular dynamics simulation, etc.

Physics and engineering simulation software