In computer science, simulation has some specialized meanings: Alan Turing used the term "simulation" to refer to what happens when a universal machine executes a state transition table (in modern terminology, a computer runs a program) that describes the state transitions, inputs and outputs of a subject discrete-state machine. The computer simulates the subject machine. Accordingly, in theoretical computer science the term simulation is a relation between state transition systems, useful in the study of operational semantics.

Less theoretically, an interesting application of computer simulation is to simulate computers using computers. In computer architecture, a type of simulator, typically called an emulator, is often used to execute a program that has to run on some inconvenient type of computer (for example, a newly designed computer that has not yet been built or an obsolete computer that is no longer available), or in a tightly controlled testing environment (see Computer architecture simulator and Platform virtualization). For example, simulators have been used to debug a microprogram or sometimes commercial application programs, before the program is downloaded to the target machine. Since the operation of the computer is simulated, all of the information about the computer's operation is directly available to the programmer, and the speed and execution of the simulation can be varied at will.

Simulators may also be used to interpret fault trees, or test VLSI logic designs before they are constructed. Symbolic simulation uses variables to stand for unknown values.

In the field of optimization, simulations of physical processes are often used in conjunction with evolutionary computation to optimize control strategies...