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.
Laplace operatorIn mathematics, the Laplace operator or Laplacian is a differential operator given by the divergence of the gradient of a scalar function on Euclidean space. It is usually denoted by the symbols , (where is the nabla operator), or . In a Cartesian coordinate system, the Laplacian is given by the sum of second partial derivatives of the function with respect to each independent variable. In other coordinate systems, such as cylindrical and spherical coordinates, the Laplacian also has a useful form.
Compile timeIn computer science, compile time (or compile-time) describes the time window during which a language's statements are converted into 0s and 1s for the computer to understand. The term is used as an adjective to describe concepts related to the context of program compilation, as opposed to concepts related to the context of program execution (runtime). For example, compile-time requirements are programming language requirements that must be met by source code before compilation and compile-time properties are properties of the program that can be reasoned about during compilation.
Just-in-time compilationIn computing, just-in-time (JIT) compilation (also dynamic translation or run-time compilations) is compilation (of computer code) during execution of a program (at run time) rather than before execution. This may consist of source code translation but is more commonly bytecode translation to machine code, which is then executed directly. A system implementing a JIT compiler typically continuously analyses the code being executed and identifies parts of the code where the speedup gained from compilation or recompilation would outweigh the overhead of compiling that code.
Probabilistic numericsProbabilistic numerics is an active field of study at the intersection of applied mathematics, statistics, and machine learning centering on the concept of uncertainty in computation. In probabilistic numerics, tasks in numerical analysis such as finding numerical solutions for integration, linear algebra, optimization and simulation and differential equations are seen as problems of statistical, probabilistic, or Bayesian inference.
Computational engineeringComputational Engineering is an emerging discipline that deals with the development and application of computational models for engineering, known as Computational Engineering Models or CEM. 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.
Potential flowIn fluid dynamics, potential flow (or ideal flow) describes the velocity field as the gradient of a scalar function: the velocity potential. As a result, a potential flow is characterized by an irrotational velocity field, which is a valid approximation for several applications. The irrotationality of a potential flow is due to the curl of the gradient of a scalar always being equal to zero. In the case of an incompressible flow the velocity potential satisfies Laplace's equation, and potential theory is applicable.
Non-uniform rational B-splineNon-uniform rational basis spline (NURBS) is a mathematical model using basis splines (B-splines) that is commonly used in computer graphics for representing curves and surfaces. It offers great flexibility and precision for handling both analytic (defined by common mathematical formulae) and modeled shapes. It is a type of curve modeling, as opposed to polygonal modeling or digital sculpting. NURBS curves are commonly used in computer-aided design (CAD), manufacturing (CAM), and engineering (CAE).
Optimizing compilerIn computing, an optimizing compiler is a compiler that tries to minimize or maximize some attributes of an executable computer program. Common requirements are to minimize a program's execution time, memory footprint, storage size, and power consumption (the last three being popular for portable computers). Compiler optimization is generally implemented using a sequence of optimizing transformations, algorithms which take a program and transform it to produce a semantically equivalent output program that uses fewer resources or executes faster.
Compiler-compilerIn computer science, a compiler-compiler or compiler generator is a programming tool that creates a parser, interpreter, or compiler from some form of formal description of a programming language and machine. The most common type of compiler-compiler is more precisely called a parser generator. It only handles syntactic analysis. The input of a parser generator is a grammar file, typically written in Backus–Naur form (BNF) or extended Backus–Naur form (EBNF) that defines the syntax of a target programming language.
Laplace transformIn mathematics, the 'Laplace transform, named after its discoverer Pierre-Simon Laplace (ləˈplɑ:s), is an integral transform that converts a function of a real variable (usually , in the time domain) to a function of a complex variable (in the complex frequency domain, also known as s-domain', or s-plane). The transform has many applications in science and engineering because it is a tool for solving differential equations. In particular, it transforms ordinary differential equations into algebraic equations and convolution into multiplication.
Fluid dynamicsIn 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 (the study of air and other gases in motion) and hydrodynamics (the study of liquids in motion). 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.
