Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation 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. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
SimulationA simulation is the imitation of the operation of a real-world process or system over time. Simulations require the use of models; the model represents the key characteristics or behaviors of the selected system or process, whereas the simulation represents the evolution of the model over time. Often, computers are used to execute the simulation. Simulation is used in many contexts, such as simulation of technology for performance tuning or optimizing, safety engineering, testing, training, education, and video games.
Virtual realityVirtual reality (VR) is a simulated experience that employs pose tracking and 3D near-eye displays to give the user an immersive feel of a virtual world. Applications of virtual reality include entertainment (particularly video games), education (such as medical or military training) and business (such as virtual meetings). Other distinct types of VR-style technology include augmented reality and mixed reality, sometimes referred to as extended reality or XR, although definitions are currently changing due to the nascence of the industry.
Computational physicsComputational physics is the study and implementation of numerical analysis to solve problems in physics. Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science. It is sometimes regarded as a subdiscipline (or offshoot) of theoretical physics, but others consider it an intermediate branch between theoretical and experimental physics - an area of study which supplements both theory and experiment.
Computational resourceIn computational complexity theory, a computational resource is a resource used by some computational models in the solution of computational problems. The simplest computational resources are computation time, the number of steps necessary to solve a problem, and memory space, the amount of storage needed while solving the problem, but many more complicated resources have been defined. A computational problem is generally defined in terms of its action on any valid input.
Human-in-the-loopHuman-in-the-loop or HITL is used in multiple contexts. It can be defined as a model requiring human interaction. HITL is associated with modeling and simulation (M&S) in the live, virtual, and constructive taxonomy. HITL along with the related human-on-the-loop are also used in relation to lethal autonomous weapons. Further, HITL is used in the context of machine learning. In machine learning, HITL is used in the sense of humans aiding the computer in making the correct decisions in building a model.
Agent-based computational economicsAgent-based computational economics (ACE) is the area of computational economics that studies economic processes, including whole economies, as dynamic systems of interacting agents. As such, it falls in the paradigm of complex adaptive systems. In corresponding agent-based models, the "agents" are "computational objects modeled as interacting according to rules" over space and time, not real people. The rules are formulated to model behavior and social interactions based on incentives and information.
Computational complexity theoryIn theoretical computer science and mathematics, computational complexity theory focuses on classifying computational problems according to their resource usage, and relating these classes to each other. A computational problem is a task solved by a computer. A computation problem is solvable by mechanical application of mathematical steps, such as an algorithm. A problem is regarded as inherently difficult if its solution requires significant resources, whatever the algorithm used.
Computational anatomyComputational anatomy is an interdisciplinary field of biology focused on quantitative investigation and modelling of anatomical shapes variability. It involves the development and application of mathematical, statistical and data-analytical methods for modelling and simulation of biological structures. The field is broadly defined and includes foundations in anatomy, applied mathematics and pure mathematics, machine learning, computational mechanics, computational science, biological imaging, neuroscience, physics, probability, and statistics; it also has strong connections with fluid mechanics and geometric mechanics.
Computational economicsComputational Economics is an interdisciplinary research discipline that involves computer science, economics, and management science. This subject encompasses computational modeling of economic systems. Some of these areas are unique, while others established areas of economics by allowing robust data analytics and solutions of problems that would be arduous to research without computers and associated numerical methods.
