Publication

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Related concepts (33)

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Basis set (chemistry)

In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the orbitals are expanded within the basis set as a linear combination of the basis functions , where the expansion coefficients are given by .

Methods of computing square roots

Methods of computing square roots are numerical analysis algorithms for approximating the principal, or non-negative, square root (usually denoted , , or ) of a real number. Arithmetically, it means given , a procedure for finding a number which when multiplied by itself, yields ; algebraically, it means a procedure for finding the non-negative root of the equation ; geometrically, it means given two line segments, a procedure for constructing their geometric mean. Every real number except zero has two square roots.

Inverse-square law

In science, an inverse-square law is any scientific law stating that a specified physical quantity is inversely proportional to the square of the distance from the source of that physical quantity. The fundamental cause for this can be understood as geometric dilution corresponding to point-source radiation into three-dimensional space. Radar energy expands during both the signal transmission and the reflected return, so the inverse square for both paths means that the radar will receive energy according to the inverse fourth power of the range.

Square root of 2

The square root of 2 (approximately 1.4142) is a positive real number that, when multiplied by itself, equals the number 2. It may be written in mathematics as or . It is an algebraic number, and therefore not a transcendental number. Technically, it should be called the principal square root of 2, to distinguish it from the negative number with the same property. Geometrically, the square root of 2 is the length of a diagonal across a square with sides of one unit of length; this follows from the Pythagorean theorem.

Square root of a matrix

In mathematics, the square root of a matrix extends the notion of square root from numbers to matrices. A matrix B is said to be a square root of A if the matrix product BB is equal to A. Some authors use the name square root or the notation A1/2 only for the specific case when A is positive semidefinite, to denote the unique matrix B that is positive semidefinite and such that BB = BTB = A (for real-valued matrices, where BT is the transpose of B).

Closed-form expression

In mathematics, an expression is in closed form if it is formed with constants, variables and a finite set of basic functions connected by arithmetic operations (+, −, ×, ÷, and integer powers) and function composition. Commonly, the allowed functions are nth root, exponential function, logarithm, and trigonometric functions . However, the set of basic functions depends on the context.

Electron density

Electron 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.

Inverse function

In mathematics, the inverse function of a function f (also called the inverse of f) is a function that undoes the operation of f. The inverse of f exists if and only if f is bijective, and if it exists, is denoted by For a function , its inverse admits an explicit description: it sends each element to the unique element such that f(x) = y. As an example, consider the real-valued function of a real variable given by f(x) = 5x − 7. One can think of f as the function which multiplies its input by 5 then subtracts 7 from the result.

Transition metal

In chemistry, a transition metal (or transition element) is a chemical element in the d-block of the periodic table (groups 3 to 12), though the elements of group 12 (and less often group 3) are sometimes excluded. The lanthanide and actinide elements (the f-block) are called inner transition metals and are sometimes considered to be transition metals as well. Since they are metals, they are lustrous and have good electrical and thermal conductivity.

Tight binding

In solid-state physics, the tight-binding model (or TB model) is an approach to the calculation of electronic band structure using an approximate set of wave functions based upon superposition of wave functions for isolated atoms located at each atomic site. The method is closely related to the LCAO method (linear combination of atomic orbitals method) used in chemistry. Tight-binding models are applied to a wide variety of solids.