X-ray crystallographyX-ray crystallography is the experimental science determining the atomic and molecular structure of a crystal, in which the crystalline structure causes a beam of incident X-rays to diffract into many specific directions. By measuring the angles and intensities of these diffracted beams, a crystallographer can produce a three-dimensional picture of the density of electrons within the crystal. From this electron density, the mean positions of the atoms in the crystal can be determined, as well as their chemical bonds, their crystallographic disorder, and various other information.
Iterative methodIn computational mathematics, an iterative method is a mathematical procedure that uses an initial value to generate a sequence of improving approximate solutions for a class of problems, in which the n-th approximation is derived from the previous ones. A specific implementation with termination criteria for a given iterative method like gradient descent, hill climbing, Newton's method, or quasi-Newton methods like BFGS, is an algorithm of the iterative method.
SynchrotronA synchrotron is a particular type of cyclic particle accelerator, descended from the cyclotron, in which the accelerating particle beam travels around a fixed closed-loop path. The magnetic field which bends the particle beam into its closed path increases with time during the accelerating process, being synchronized to the increasing kinetic energy of the particles. The synchrotron is one of the first accelerator concepts to enable the construction of large-scale facilities, since bending, beam focusing and acceleration can be separated into different components.
Synchrotron light sourceA synchrotron light source is a source of electromagnetic radiation (EM) usually produced by a storage ring, for scientific and technical purposes. First observed in synchrotrons, synchrotron light is now produced by storage rings and other specialized particle accelerators, typically accelerating electrons. Once the high-energy electron beam has been generated, it is directed into auxiliary components such as bending magnets and insertion devices (undulators or wigglers) in storage rings and free electron lasers.
CrystallographyCrystallography is the experimental science of determining the arrangement of atoms in crystalline solids. Crystallography is a fundamental subject in the fields of materials science and solid-state physics (condensed matter physics). The word crystallography is derived from the Ancient Greek word κρύσταλλος (; "clear ice, rock-crystal"), with its meaning extending to all solids with some degree of transparency, and γράφειν (; "to write").
Synchrotron radiationSynchrotron radiation (also known as magnetobremsstrahlung radiation) is the electromagnetic radiation emitted when relativistic charged particles are subject to an acceleration perpendicular to their velocity (a ⊥ v). It is produced artificially in some types of particle accelerators or naturally by fast electrons moving through magnetic fields. The radiation produced in this way has a characteristic polarization, and the frequencies generated can range over a large portion of the electromagnetic spectrum.
Structure factorIn condensed matter physics and crystallography, the static structure factor (or structure factor for short) is a mathematical description of how a material scatters incident radiation. The structure factor is a critical tool in the interpretation of scattering patterns (interference patterns) obtained in X-ray, electron and neutron diffraction experiments. Confusingly, there are two different mathematical expressions in use, both called 'structure factor'.
Phase problemIn physics, the phase problem is the problem of loss of information concerning the phase that can occur when making a physical measurement. The name comes from the field of X-ray crystallography, where the phase problem has to be solved for the determination of a structure from diffraction data. The phase problem is also met in the fields of imaging and signal processing. Various approaches of phase retrieval have been developed over the years. Light detectors, such as photographic plates or CCDs, measure only the intensity of the light that hits them.
Free-electron laserA free-electron laser (FEL) is a (fourth generation) light source producing extremely brilliant and short pulses of radiation. An FEL functions and behaves in many ways like a laser, but instead of using stimulated emission from atomic or molecular excitations, it employs relativistic electrons as a gain medium. Radiation is generated by a bunch of electrons passing through a magnetic structure (called undulator or wiggler).
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.
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.
Jacobi methodIn numerical linear algebra, the Jacobi method (a.k.a. the Jacobi iteration method) is an iterative algorithm for determining the solutions of a strictly diagonally dominant system of linear equations. Each diagonal element is solved for, and an approximate value is plugged in. The process is then iterated until it converges. This algorithm is a stripped-down version of the Jacobi transformation method of matrix diagonalization. The method is named after Carl Gustav Jacob Jacobi.
X-ray photoelectron spectroscopyX-ray photoelectron spectroscopy (XPS) is a surface-sensitive quantitative spectroscopic technique based on the photoelectric effect that can identify the elements that exist within a material (elemental composition) or are covering its surface, as well as their chemical state, and the overall electronic structure and density of the electronic states in the material. XPS is a powerful measurement technique because it not only shows what elements are present, but also what other elements they are bonded to.
X-ray fluorescenceX-ray fluorescence (XRF) is the emission of characteristic "secondary" (or fluorescent) X-rays from a material that has been excited by being bombarded with high-energy X-rays or gamma rays. The phenomenon is widely used for elemental analysis and chemical analysis, particularly in the investigation of metals, glass, ceramics and building materials, and for research in geochemistry, forensic science, archaeology and art objects such as paintings.
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.
Fixed-point iterationIn numerical analysis, fixed-point iteration is a method of computing fixed points of a function. More specifically, given a function defined on the real numbers with real values and given a point in the domain of , the fixed-point iteration is which gives rise to the sequence of iterated function applications which is hoped to converge to a point . If is continuous, then one can prove that the obtained is a fixed point of , i.e., More generally, the function can be defined on any metric space with values in that same space.
X-rayX-ray radiation, or, much less commonly, X-radiation, is a penetrating form of high-energy electromagnetic radiation. Most X-rays have a wavelength ranging from 10 nanometers to 10 picometers, corresponding to frequencies in the range 30 petahertz to 30 exahertz (3e16Hz to 3e19Hz) and energies in the range 124 keV to 145 eV, respectively. X-ray wavelengths are shorter than those of UV rays and typically longer than those of gamma rays.
Newton's methodIn numerical analysis, Newton's method, also known as the Newton–Raphson method, named after Isaac Newton and Joseph Raphson, is a root-finding algorithm which produces successively better approximations to the roots (or zeroes) of a real-valued function. The most basic version starts with a single-variable function f defined for a real variable x, the function's derivative f′, and an initial guess x0 for a root of f. If the function satisfies sufficient assumptions and the initial guess is close, then is a better approximation of the root than x0.
Analytical chemistryAnalytical chemistry studies and uses instruments and methods to separate, identify, and quantify matter. In practice, separation, identification or quantification may constitute the entire analysis or be combined with another method. Separation isolates analytes. Qualitative analysis identifies analytes, while quantitative analysis determines the numerical amount or concentration. Analytical chemistry consists of classical, wet chemical methods and modern, instrumental methods.
Newton's method in optimizationIn calculus, Newton's method (also called Newton–Raphson) is an iterative method for finding the roots of a differentiable function F, which are solutions to the equation F (x) = 0. As such, Newton's method can be applied to the derivative f ′ of a twice-differentiable function f to find the roots of the derivative (solutions to f ′(x) = 0), also known as the critical points of f. These solutions may be minima, maxima, or saddle points; see section "Several variables" in Critical point (mathematics) and also section "Geometric interpretation" in this article.
