Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Risch algorithmIn symbolic computation, the Risch algorithm is a method of indefinite integration used in some computer algebra systems to find antiderivatives. It is named after the American mathematician Robert Henry Risch, a specialist in computer algebra who developed it in 1968. The algorithm transforms the problem of integration into a problem in algebra. It is based on the form of the function being integrated and on methods for integrating rational functions, radicals, logarithms, and exponential functions.
Blocking (statistics)In the statistical theory of the design of experiments, blocking is the arranging of experimental units that are similar to one another in groups (blocks). Blocking can be used to tackle the problem of pseudoreplication. Blocking reduces unexplained variability. Its principle lies in the fact that variability which cannot be overcome (e.g. needing two batches of raw material to produce 1 container of a chemical) is confounded or aliased with a(n) (higher/highest order) interaction to eliminate its influence on the end product.
Value theoryIn ethics and the social sciences, value theory involves various approaches that examine how, why, and to what degree humans value things and whether the object or subject of valuing is a person, idea, object, or anything else. Within philosophy, it is also known as ethics or axiology. Traditionally, philosophical investigations in value theory have sought to understand the concept of "the good". Today, some work in value theory has trended more towards empirical sciences, recording what people do value and attempting to understand why they value it in the context of psychology, sociology, and economics.
