Euler methodIn mathematics and computational science, the Euler method (also called the forward Euler method) is a first-order numerical procedure for solving ordinary differential equations (ODEs) with a given initial value. It is the most basic explicit method for numerical integration of ordinary differential equations and is the simplest Runge–Kutta method. The Euler method is named after Leonhard Euler, who first proposed it in his book Institutionum calculi integralis (published 1768–1870).
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
SemiconductorA semiconductor is a material which has an electrical conductivity value falling between that of a conductor, such as copper, and an insulator, such as glass. Its resistivity falls as its temperature rises; metals behave in the opposite way. Its conducting properties may be altered in useful ways by introducing impurities ("doping") into the crystal structure. When two differently doped regions exist in the same crystal, a semiconductor junction is created.
Wide-bandgap semiconductorWide-bandgap semiconductors (also known as WBG semiconductors or WBGSs) are semiconductor materials which have a larger band gap than conventional semiconductors. Conventional semiconductors like silicon have a bandgap in the range of 0.6 – 1.5 electronvolt (eV), whereas wide-bandgap materials have bandgaps in the range above 2 eV. Generally, wide-bandgap semiconductors have electronic properties which fall in between those of conventional semiconductors and insulators.
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.
Band bendingIn solid-state physics, band bending refers to the process in which the electronic band structure in a material curves up or down near a junction or interface. It does not involve any physical (spatial) bending. When the electrochemical potential of the free charge carriers around an interface of a semiconductor is dissimilar, charge carriers are transferred between the two materials until an equilibrium state is reached whereby the potential difference vanishes.
Discrete Fourier transformIn mathematics, the discrete Fourier transform (DFT) converts a finite sequence of equally-spaced samples of a function into a same-length sequence of equally-spaced samples of the discrete-time Fourier transform (DTFT), which is a complex-valued function of frequency. The interval at which the DTFT is sampled is the reciprocal of the duration of the input sequence. An inverse DFT (IDFT) is a Fourier series, using the DTFT samples as coefficients of complex sinusoids at the corresponding DTFT frequencies.
Semiconductor deviceA semiconductor device is an electronic component that relies on the electronic properties of a semiconductor material (primarily silicon, germanium, and gallium arsenide, as well as organic semiconductors) for its function. Its conductivity lies between conductors and insulators. Semiconductor devices have replaced vacuum tubes in most applications. They conduct electric current in the solid state, rather than as free electrons across a vacuum (typically liberated by thermionic emission) or as free electrons and ions through an ionized gas.
Metal–semiconductor junctionIn solid-state physics, a metal–semiconductor (M–S) junction is a type of electrical junction in which a metal comes in close contact with a semiconductor material. It is the oldest practical semiconductor device. M–S junctions can either be rectifying or non-rectifying. The rectifying metal–semiconductor junction forms a Schottky barrier, making a device known as a Schottky diode, while the non-rectifying junction is called an ohmic contact.
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.
