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  2. Embedded atom model - Wikipedia

    en.wikipedia.org/wiki/Embedded_atom_model

    In a simulation, the potential energy of an atom, , is given by [3] = (()) + (), where is the distance between atoms and , is a pair-wise potential function, is the contribution to the electron charge density from atom of type at the location of atom , and is an embedding function that represents the energy required to place atom of type into the electron cloud.

  3. Atomic orbital - Wikipedia

    en.wikipedia.org/wiki/Atomic_orbital

    That is, the probability of finding an electron at a given place is also a function of the electron's average momentum at that point, since high electron momentum at a given position tends to "localize" the electron in that position, via the properties of electron wave-packets (see the Heisenberg uncertainty principle for details of the mechanism).

  4. Shielding effect - Wikipedia

    en.wikipedia.org/wiki/Shielding_effect

    The shielding effect can be defined as a reduction in the effective nuclear charge on the electron cloud, due to a difference in the attraction forces on the electrons in the atom. It is a special case of electric-field screening. This effect also has some significance in many projects in material sciences.

  5. Electron density - Wikipedia

    en.wikipedia.org/wiki/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 ().

  6. Density functional theory - Wikipedia

    en.wikipedia.org/wiki/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.

  7. Molecular orbital theory - Wikipedia

    en.wikipedia.org/wiki/Molecular_orbital_theory

    The lower-energy MO is bonding with electron density concentrated between the two H nuclei. The higher-energy MO is anti-bonding with electron density concentrated behind each H nucleus. Molecular orbital (MO) theory uses a linear combination of atomic orbitals (LCAO) to represent molecular orbitals resulting from bonds between atoms.

  8. Electron spectroscopy - Wikipedia

    en.wikipedia.org/wiki/Electron_spectroscopy

    Electron spectroscopy refers to a group formed by techniques based on the analysis of the energies of emitted electrons such as photoelectrons and Auger electrons.This group includes X-ray photoelectron spectroscopy (XPS), which also known as Electron Spectroscopy for Chemical Analysis (ESCA), Electron energy loss spectroscopy (EELS), Ultraviolet photoelectron spectroscopy (UPS), and Auger ...

  9. Coot (software) - Wikipedia

    en.wikipedia.org/wiki/Coot_(software)

    Coot provides extensive features for model building and refinement (i.e. adjusting the model to better fit the electron density), and for validation (i.e. checking that the atomic model agrees with the experimentally derived electron density and makes chemical sense).