Time evolutionTime evolution is the change of state brought about by the passage of time, applicable to systems with internal state (also called stateful systems). In this formulation, time is not required to be a continuous parameter, but may be discrete or even finite. In classical physics, time evolution of a collection of rigid bodies is governed by the principles of classical mechanics. In their most rudimentary form, these principles express the relationship between forces acting on the bodies and their acceleration given by Newton's laws of motion.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Interaction pictureIn quantum mechanics, the interaction picture (also known as the interaction representation or Dirac picture after Paul Dirac) is an intermediate representation between the Schrödinger picture and the Heisenberg picture. Whereas in the other two pictures either the state vector or the operators carry time dependence, in the interaction picture both carry part of the time dependence of observables. The interaction picture is useful in dealing with changes to the wave functions and observables due to interactions.
Sampling errorIn statistics, sampling errors are incurred when the statistical characteristics of a population are estimated from a subset, or sample, of that population. It can produced biased results. Since the sample does not include all members of the population, statistics of the sample (often known as estimators), such as means and quartiles, generally differ from the statistics of the entire population (known as parameters). The difference between the sample statistic and population parameter is considered the sampling error.
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.
Predictive modellingPredictive modelling uses statistics to predict outcomes. Most often the event one wants to predict is in the future, but predictive modelling can be applied to any type of unknown event, regardless of when it occurred. For example, predictive models are often used to detect crimes and identify suspects, after the crime has taken place. In many cases, the model is chosen on the basis of detection theory to try to guess the probability of an outcome given a set amount of input data, for example given an email determining how likely that it is spam.
Predictive analyticsPredictive analytics is a form of business analytics applying machine learning to generate a predictive model for certain business applications. As such, it encompasses a variety of statistical techniques from predictive modeling and machine learning that analyze current and historical facts to make predictions about future or otherwise unknown events. It represents a major subset of machine learning applications; in some contexts, it is synonymous with machine learning.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
Schrödinger pictureIn physics, the Schrödinger picture or Schrödinger representation is a formulation of quantum mechanics in which the state vectors evolve in time, but the operators (observables and others) are mostly constant with respect to time (an exception is the Hamiltonian which may change if the potential changes). This differs from the Heisenberg picture which keeps the states constant while the observables evolve in time, and from the interaction picture in which both the states and the observables evolve in time.
Geometric Brownian motionA geometric Brownian motion (GBM) (also known as exponential Brownian motion) is a continuous-time stochastic process in which the logarithm of the randomly varying quantity follows a Brownian motion (also called a Wiener process) with drift. It is an important example of stochastic processes satisfying a stochastic differential equation (SDE); in particular, it is used in mathematical finance to model stock prices in the Black–Scholes model.
