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.
Linear programmingLinear programming (LP), also called linear optimization, is a method to achieve the best outcome (such as maximum profit or lowest cost) in a mathematical model whose requirements are represented by linear relationships. Linear programming is a special case of mathematical programming (also known as mathematical optimization). More formally, linear programming is a technique for the optimization of a linear objective function, subject to linear equality and linear inequality constraints.
Computational biologyComputational biology refers to the use of data analysis, mathematical modeling and computational simulations to understand biological systems and relationships. An intersection of computer science, biology, and big data, the field also has foundations in applied mathematics, chemistry, and genetics. It differs from biological computing, a subfield of computer engineering which uses bioengineering to build computers. Bioinformatics, the analysis of informatics processes in biological systems, began in the early 1970s.
Mathematical economicsMathematical economics is the application of mathematical methods to represent theories and analyze problems in economics. Often, these applied methods are beyond simple geometry, and may include differential and integral calculus, difference and differential equations, matrix algebra, mathematical programming, or other computational methods. Proponents of this approach claim that it allows the formulation of theoretical relationships with rigor, generality, and simplicity.
Lanczos algorithmThe Lanczos algorithm is an iterative method devised by Cornelius Lanczos that is an adaptation of power methods to find the "most useful" (tending towards extreme highest/lowest) eigenvalues and eigenvectors of an Hermitian matrix, where is often but not necessarily much smaller than . Although computationally efficient in principle, the method as initially formulated was not useful, due to its numerical instability. In 1970, Ojalvo and Newman showed how to make the method numerically stable and applied it to the solution of very large engineering structures subjected to dynamic loading.
Economic modelIn economics, a model is a theoretical construct representing economic processes by a set of variables and a set of logical and/or quantitative relationships between them. The economic model is a simplified, often mathematical, framework designed to illustrate complex processes. Frequently, economic models posit structural parameters. A model may have various exogenous variables, and those variables may change to create various responses by economic variables.
Multi-objective optimizationMulti-objective optimization or Pareto optimization (also known as multi-objective programming, vector optimization, multicriteria optimization, or multiattribute optimization) is an area of multiple-criteria decision making that is concerned with mathematical optimization problems involving more than one objective function to be optimized simultaneously. Multi-objective is a type of vector optimization that has been applied in many fields of science, including engineering, economics and logistics where optimal decisions need to be taken in the presence of trade-offs between two or more conflicting objectives.
Euler characteristicIn mathematics, and more specifically in algebraic topology and polyhedral combinatorics, the Euler characteristic (or Euler number, or Euler–Poincaré characteristic) is a topological invariant, a number that describes a topological space's shape or structure regardless of the way it is bent. It is commonly denoted by (Greek lower-case letter chi). The Euler characteristic was originally defined for polyhedra and used to prove various theorems about them, including the classification of the Platonic solids.
Constraint satisfaction problemConstraint satisfaction problems (CSPs) are mathematical questions defined as a set of objects whose state must satisfy a number of constraints or limitations. CSPs represent the entities in a problem as a homogeneous collection of finite constraints over variables, which is solved by constraint satisfaction methods. CSPs are the subject of research in both artificial intelligence and operations research, since the regularity in their formulation provides a common basis to analyze and solve problems of many seemingly unrelated families.
Global optimizationGlobal optimization is a branch of applied mathematics and numerical analysis that attempts to find the global minima or maxima of a function or a set of functions on a given set. It is usually described as a minimization problem because the maximization of the real-valued function is equivalent to the minimization of the function . Given a possibly nonlinear and non-convex continuous function with the global minima and the set of all global minimizers in , the standard minimization problem can be given as that is, finding and a global minimizer in ; where is a (not necessarily convex) compact set defined by inequalities .
Computer performanceIn computing, computer performance is the amount of useful work accomplished by a computer system. Outside of specific contexts, computer performance is estimated in terms of accuracy, efficiency and speed of executing computer program instructions. When it comes to high computer performance, one or more of the following factors might be involved: Short response time for a given piece of work. High throughput (rate of processing work). Low utilization of computing resource(s). Fast (or highly compact) data compression and decompression.
Input–output modelIn economics, an input–output model is a quantitative economic model that represents the interdependencies between different sectors of a national economy or different regional economies. Wassily Leontief (1906–1999) is credited with developing this type of analysis and earned the Nobel Prize in Economics for his development of this model. Francois Quesnay had developed a cruder version of this technique called Tableau économique, and Léon Walras's work Elements of Pure Economics on general equilibrium theory also was a forerunner and made a generalization of Leontief's seminal concept.
