Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. The importance of this subject stems from the fact that, with the exception of some relatively recent findings related to the hydrogen molecular ion, achieving an accurate quantum mechanical depiction of chemical systems analytically, or in a closed form, is not feasible. The complexity inherent in the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. While computational results normally complement information obtained by chemical experiments, it can occasionally predict unobserved chemical phenomena.
In physics, physical chemistry and engineering, fluid dynamics is a subdiscipline of fluid mechanics that describes the flow of fluids — liquids and gases. It has several subdisciplines, including aerodynamics and hydrodynamics. Fluid dynamics has a wide range of applications, including calculating forces and moments on aircraft, determining the mass flow rate of petroleum through pipelines, predicting weather patterns, understanding nebulae in interstellar space and modelling fission weapon detonation.
A mathematical model is an abstract description of a concrete system using mathematical concepts and language. The process of developing a mathematical model is termed mathematical modeling. Mathematical models are used in applied mathematics and in the natural sciences and engineering disciplines, as well as in non-physical systems such as the social sciences. It can also be taught as a subject in its own right.
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics.
Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation.
Celestial mechanics is the branch of astronomy that deals with the motions of objects in outer space. Historically, celestial mechanics applies principles of physics to astronomical objects, such as stars and planets, to produce ephemeris data.
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields. The method is applied mostly in chemical physics, materials science, and biophysics.
Computational fluid dynamics (CFD) is a branch of fluid mechanics that uses numerical analysis and data structures to analyze and solve problems that involve fluid flows. Computers are used to perform the calculations required to simulate the free-stream flow of the fluid, and the interaction of the fluid with surfaces defined by boundary conditions. With high-speed supercomputers, better solutions can be achieved, and are often required to solve the largest and most complex problems. Ongoing research yields software that improves the accuracy and speed of complex simulation scenarios such as transonic or turbulent flows. Initial validation of such software is typically performed using experimental apparatus such as wind tunnels. In addition, previously performed analytical or empirical analysis of a particular problem can be used for comparison. A final validation is often performed using full-scale testing, such as flight tests.
Computer simulation is the running of a mathematical model on a computer, the model being designed to represent the behaviour of, or the outcome of, a real-world or physical system. The reliability of some mathematical models can be determined by comparing their results to the real-world outcomes they aim to predict. Computer simulations have become a useful tool for the mathematical modeling of many natural systems in physics, astrophysics, climatology, chemistry, biology and manufacturing, as well as human systems in economics, psychology, social science, health care and engineering. Simulation of a system is represented as the running of the system's model. It can be used to explore and gain new insights into new technology and to estimate the performance of systems too complex for analytical solutions.
Computational science, also known as scientific computing, technical computing or scientific computation (SC), is a division of science that uses advanced computing capabilities to understand and solve complex physical problems. This includes
Numerical relativity is one of the branches of general relativity that uses numerical methods and algorithms to solve and analyze problems. To this end, supercomputers are often employed to study black holes, gravitational waves, neutron stars and many other phenomena described by Albert Einstein's theory of general relativity. A currently active field of research in numerical relativity is the simulation of relativistic binaries and their associated gravitational waves.
Mesh generation is the practice of creating a mesh, a subdivision of a continuous geometric space into discrete geometric and topological cells. Often these cells form a simplicial complex. Usually the cells partition the geometric input domain. Mesh cells are used as discrete local approximations of the larger domain. Meshes are created by computer algorithms, often with human guidance through a GUI, depending on the complexity of the domain and the type of mesh desired. A typical goal is to create a mesh that accurately captures the input domain geometry, with high-quality (well-shaped) cells, and without so many cells as to make subsequent calculations intractable. The mesh should also be fine in areas that are important for the subsequent calculations.
Computational electromagnetics (CEM), computational electrodynamics or electromagnetic modeling is the process of modeling the interaction of electromagnetic fields with physical objects and the environment using computers.
Computational aeroacoustics is a branch of aeroacoustics that aims to analyze the generation of noise by turbulent flows through numerical methods.
Computational mechanics is the discipline concerned with the use of computational methods to study phenomena governed by the principles of mechanics. Before the emergence of computational science as a "third way" besides theoretical and experimental sciences, computational mechanics was widely considered to be a sub-discipline of applied mechanics. It is now considered to be a sub-discipline within computational science.
Fluid–structure interaction (FSI) is the interaction of some movable or deformable structure with an internal or surrounding fluid flow. Fluid–structure interactions can be stable or oscillatory. In oscillatory interactions, the strain induced in the solid structure causes it to move such that the source of strain is reduced, and the structure returns to its former state only for the process to repeat.
Computational Engineering is an emerging discipline that deals with the development and application of computational models for engineering, known as Computational Engineering Models or CEM. Computational engineering uses computers to solve engineering design problems important to a variety of industries. At this time, various different approaches are summarized under the term Computational Engineering, including using computational geometry and virtual design for engineering tasks, often coupled with a simulation-driven approach In Computational Engineering, algorithms solve mathematical and logical models that describe engineering challenges, sometimes coupled with some aspect of AI, specifically Reinforcement Learning.
Physics is a scientific discipline that seeks to construct and experimentally test theories of the physical universe. These theories vary in their scope and can be organized into several distinct branches, which are outlined in this article.
Smoothed finite element methods (S-FEM) are a particular class of numerical simulation algorithms for the simulation of physical phenomena. It was developed by combining meshfree methods with the finite element method. S-FEM are applicable to solid mechanics as well as fluid dynamics problems, although so far they have mainly been applied to the former.
Model order reduction (MOR) is a technique for reducing the computational complexity of mathematical models in numerical simulations. As such it is closely related to the concept of metamodeling, with applications in all areas of mathematical modelling.
