Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
Project JupyterProject Jupyter (ˈdʒuːpɪtər) is a project to develop open-source software, open standards, and services for interactive computing across multiple programming languages. It was spun off from IPython in 2014 by Fernando Pérez and Brian Granger. Project Jupyter's name is a reference to the three core programming languages supported by Jupyter, which are Julia, Python and R. Its name and logo are an homage to Galileo's discovery of the moons of Jupiter, as documented in notebooks attributed to Galileo.
Force field (chemistry)In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.
R (programming language)R is a programming language for statistical computing and graphics supported by the R Core Team and the R Foundation for Statistical Computing. Created by statisticians Ross Ihaka and Robert Gentleman, R is used among data miners, bioinformaticians and statisticians for data analysis and developing statistical software. The core R language is augmented by a large number of extension packages containing reusable code and documentation. According to user surveys and studies of scholarly literature databases, R is one of the most commonly used programming languages in data mining.
IPythonIPython (Interactive Python) is a command shell for interactive computing in multiple programming languages, originally developed for the Python programming language, that offers introspection, rich media, shell syntax, tab completion, and history. IPython provides the following features: Interactive shells (terminal and Qt-based). A browser-based notebook interface with support for code, text, mathematical expressions, inline plots and other media. Support for interactive data visualization and use of GUI toolkits.
Notebook interfaceA notebook interface or computational notebook is a virtual notebook environment used for literate programming, a method of writing computer programs. Some notebooks are WYSIWYG environments including executable calculations embedded in formatted documents; others separate calculations and text into separate sections. Notebooks share some goals and features with spreadsheets and word processors but go beyond their limited data models. Modular notebooks may connect to a variety of computational back ends, called "kernels".
Literate programmingLiterate programming is a programming paradigm introduced in 1984 by Donald Knuth in which a computer program is given as an explanation of how it works in a natural language, such as English, interspersed (embedded) with snippets of macros and traditional source code, from which compilable source code can be generated. The approach is used in scientific computing and in data science routinely for reproducible research and open access purposes. Literate programming tools are used by millions of programmers today.
Python (programming language)Python is a high-level, general-purpose programming language. Its design philosophy emphasizes code readability with the use of significant indentation. Python is dynamically typed and garbage-collected. It supports multiple programming paradigms, including structured (particularly procedural), object-oriented and functional programming. It is often described as a "batteries included" language due to its comprehensive standard library.
CythonCython (ˈsaɪθɒn) is a superset of the programming language Python, which allows developers to write Python code (with optional, C-inspired syntax extensions) that yields performance comparable to that of C. Cython is a compiled language that is typically used to generate CPython extension modules. Annotated Python-like code is compiled to C (also usable from e.g. C++) and then automatically wrapped in interface code, producing extension modules that can be loaded and used by regular Python code using the import statement, but with significantly less computational overhead at run time.
Materials scienceMaterials science is an interdisciplinary field of researching and discovering materials. Materials engineering is an engineering field of finding uses for materials in other fields and industries. The intellectual origins of materials science stem from the Age of Enlightenment, when researchers began to use analytical thinking from chemistry, physics, and engineering to understand ancient, phenomenological observations in metallurgy and mineralogy. Materials science still incorporates elements of physics, chemistry, and engineering.
Quantum mechanicsQuantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistry, quantum field theory, quantum technology, and quantum information science. Classical physics, the collection of theories that existed before the advent of quantum mechanics, describes many aspects of nature at an ordinary (macroscopic) scale, but is not sufficient for describing them at small (atomic and subatomic) scales.
Introduction to quantum mechanicsQuantum mechanics is the study of matter and its interactions with energy on the scale of atomic and subatomic particles. By contrast, classical physics explains matter and energy only on a scale familiar to human experience, including the behavior of astronomical bodies such as the moon. Classical physics is still used in much of modern science and technology. However, towards the end of the 19th century, scientists discovered phenomena in both the large (macro) and the small (micro) worlds that classical physics could not explain.
Interpretations of quantum mechanicsAn interpretation of quantum mechanics is an attempt to explain how the mathematical theory of quantum mechanics might correspond to experienced reality. Although quantum mechanics has held up to rigorous and extremely precise tests in an extraordinarily broad range of experiments, there exist a number of contending schools of thought over their interpretation. These views on interpretation differ on such fundamental questions as whether quantum mechanics is deterministic or stochastic, local or non-local, which elements of quantum mechanics can be considered real, and what the nature of measurement is, among other matters.
Mathematical formulation of quantum mechanicsThe mathematical formulations of quantum mechanics are those mathematical formalisms that permit a rigorous description of quantum mechanics. This mathematical formalism uses mainly a part of functional analysis, especially Hilbert spaces, which are a kind of linear space. Such are distinguished from mathematical formalisms for physics theories developed prior to the early 1900s by the use of abstract mathematical structures, such as infinite-dimensional Hilbert spaces (L2 space mainly), and operators on these spaces.
Atomic physicsAtomic physics is the field of physics that studies atoms as an isolated system of electrons and an atomic nucleus. Atomic physics typically refers to the study of atomic structure and the interaction between atoms. It is primarily concerned with the way in which electrons are arranged around the nucleus and the processes by which these arrangements change. This comprises ions, neutral atoms and, unless otherwise stated, it can be assumed that the term atom includes ions.
Measurement in quantum mechanicsIn quantum physics, a measurement is the testing or manipulation of a physical system to yield a numerical result. A fundamental feature of quantum theory is that the predictions it makes are probabilistic. The procedure for finding a probability involves combining a quantum state, which mathematically describes a quantum system, with a mathematical representation of the measurement to be performed on that system. The formula for this calculation is known as the Born rule.
MaterialMaterial is a substance or mixture of substances that constitutes an object. Materials can be pure or impure, living or non-living matter. Materials can be classified on the basis of their physical and chemical properties, or on their geological origin or biological function. Materials science is the study of materials, their properties and their applications. Raw materials can be processed in different ways to influence their properties, by purification, shaping or the introduction of other materials.
Composite materialA composite material (also called a composition material or shortened to composite, which is the common name) is a material which is produced from two or more constituent materials. These constituent materials have notably dissimilar chemical or physical properties and are merged to create a material with properties unlike the individual elements. Within the finished structure, the individual elements remain separate and distinct, distinguishing composites from mixtures and solid solutions.
Bohr modelIn atomic physics, the Bohr model or Rutherford–Bohr model of the atom, presented by Niels Bohr and Ernest Rutherford in 1913, consists of a small, dense nucleus surrounded by orbiting electrons. It is analogous to the structure of the Solar System, but with attraction provided by electrostatic force rather than gravity, and with the electron energies quantized (assuming only discrete values).
Relational quantum mechanicsRelational quantum mechanics (RQM) is an interpretation of quantum mechanics which treats the state of a quantum system as being observer-dependent, that is, the state is the relation between the observer and the system. This interpretation was first delineated by Carlo Rovelli in a 1994 preprint, and has since been expanded upon by a number of theorists. It is inspired by the key idea behind special relativity, that the details of an observation depend on the reference frame of the observer, and uses some ideas from Wheeler on quantum information.
