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Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

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Orbit

In celestial mechanics, an orbit (also known as orbital revolution) is the curved trajectory of an object such as the trajectory of a planet around a star, or of a natural satellite around a planet, or of an artificial satellite around an object or position in space such as a planet, moon, asteroid, or Lagrange point. Normally, orbit refers to a regularly repeating trajectory, although it may also refer to a non-repeating trajectory.

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

Atomic orbital

In atomic theory and quantum mechanics, an atomic orbital (ˈɔːrbɪtəl) is a function describing the location and wave-like behavior of an electron in an atom. This function can be used to calculate the probability of finding any electron of an atom in any specific region around the atom's nucleus. The term atomic orbital may also refer to the physical region or space where the electron can be calculated to be present, as predicted by the particular mathematical form of the orbital.

Orbital speed

In gravitationally bound systems, the orbital speed of an astronomical body or object (e.g. planet, moon, artificial satellite, spacecraft, or star) is the speed at which it orbits around either the barycenter or, if one body is much more massive than the other bodies of the system combined, its speed relative to the center of mass of the most massive body. The term can be used to refer to either the mean orbital speed (i.e. the average speed over an entire orbit) or its instantaneous speed at a particular point in its orbit.

Molecular orbital

In chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.

Orbital elements

Orbital elements are the parameters required to uniquely identify a specific orbit. In celestial mechanics these elements are considered in two-body systems using a Kepler orbit. There are many different ways to mathematically describe the same orbit, but certain schemes, each consisting of a set of six parameters, are commonly used in astronomy and orbital mechanics. A real orbit and its elements change over time due to gravitational perturbations by other objects and the effects of general relativity.

Electronic band structure

In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.

Ab initio quantum chemistry methods

Ab 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.

Specific orbital energy

In the gravitational two-body problem, the specific orbital energy (or vis-viva energy) of two orbiting bodies is the constant sum of their mutual potential energy () and their total kinetic energy (), divided by the reduced mass. According to the orbital energy conservation equation (also referred to as vis-viva equation), it does not vary with time: where is the relative orbital speed; is the orbital distance between the bodies; is the sum of the standard gravitational parameters of the bodies; is the specific relative angular momentum in the sense of relative angular momentum divided by the reduced mass; is the orbital eccentricity; is the semi-major axis.

Orbital maneuver

In spaceflight, an orbital maneuver (otherwise known as a burn) is the use of propulsion systems to change the orbit of a spacecraft. For spacecraft far from Earth (for example those in orbits around the Sun) an orbital maneuver is called a deep-space maneuver (DSM). The rest of the flight, especially in a transfer orbit, is called coasting.