Program optimizationIn computer science, program optimization, code optimization, or software optimization, is the process of modifying a software system to make some aspect of it work more efficiently or use fewer resources. In general, a computer program may be optimized so that it executes more rapidly, or to make it capable of operating with less memory storage or other resources, or draw less power. Although the word "optimization" shares the same root as "optimal", it is rare for the process of optimization to produce a truly optimal system.
Water modelIn computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent. The models are determined from quantum mechanics, molecular mechanics, experimental results, and these combinations. To imitate a specific nature of molecules, many types of models have been developed. In general, these can be classified by the following three points; (i) the number of interaction points called site, (ii) whether the model is rigid or flexible, (iii) whether the model includes polarization effects.
Molecular geometryMolecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths, bond angles, torsional angles and any other geometrical parameters that determine the position of each atom. Molecular geometry influences several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism and biological activity. The angles between bonds that an atom forms depend only weakly on the rest of molecule, i.
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.
Many-body problemThe many-body problem is a general name for a vast category of physical problems pertaining to the properties of microscopic systems made of many interacting particles. Microscopic here implies that quantum mechanics has to be used to provide an accurate description of the system. Many can be anywhere from three to infinity (in the case of a practically infinite, homogeneous or periodic system, such as a crystal), although three- and four-body systems can be treated by specific means (respectively the Faddeev and Faddeev–Yakubovsky equations) and are thus sometimes separately classified as few-body systems.
Principal component analysisPrincipal component analysis (PCA) is a popular technique for analyzing large datasets containing a high number of dimensions/features per observation, increasing the interpretability of data while preserving the maximum amount of information, and enabling the visualization of multidimensional data. Formally, PCA is a statistical technique for reducing the dimensionality of a dataset. This is accomplished by linearly transforming the data into a new coordinate system where (most of) the variation in the data can be described with fewer dimensions than the initial data.
Software developmentSoftware development is the process of conceiving, specifying, designing, programming, documenting, testing, and bug fixing involved in creating and maintaining applications, frameworks, or other software components. Software development involves writing and maintaining the source code, but in a broader sense, it includes all processes from the conception of the desired software through the final manifestation, typically in a planned and structured process often overlapping with software engineering.
Representation theoryRepresentation theory is a branch of mathematics that studies abstract algebraic structures by representing their elements as linear transformations of vector spaces, and studies modules over these abstract algebraic structures. In essence, a representation makes an abstract algebraic object more concrete by describing its elements by matrices and their algebraic operations (for example, matrix addition, matrix multiplication).
ConstructionConstruction is a general term meaning the art and science to form objects, systems, or organizations, and comes from Latin constructio (from com- "together" and struere "to pile up") and Old French construction. To construct is the verb: the act of building, and the noun is construction: how something is built, the nature of its structure. In its most widely used context, construction covers the processes involved in delivering buildings, infrastructure, industrial facilities, and associated activities through to the end of their life.
Rapid application developmentRapid application development (RAD), also called rapid application building (RAB), is both a general term for adaptive software development approaches, and the name for James Martin's method of rapid development. In general, RAD approaches to software development put less emphasis on planning and more emphasis on an adaptive process. Prototypes are often used in addition to or sometimes even instead of design specifications. RAD is especially well suited for (although not limited to) developing software that is driven by user interface requirements.
