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In this chapter, we explore how concepts of time-dependent density functional theory can be useful in the search for more accurate approximations of the ground-state exchange-correlation (xc) energy functional.
As shown in the previous chapter, time-dependent DFT – which is basically an excited-state theory – also provides useful insight into the ground-state properties. Indeed, non-local approximations for the correlation energy Ec[n] can be built upon TDDFT using the adiabatic connection and fluctuation dissipation (ACFD) theorems [Langreth 1975, Langreth 1977].
By “dispersion forces” [Mahanty 1976] we mean the part of the attractive van der Waals (vdW) interaction that cannot be attributed to any permanent electric multipoles. These ubiquitous forces are typically weaker than ionic and covalent bonding forces, but are of longer range than the latter, typically decaying algebraically rather than exponentially with separation. They are important in...
In recent years it has become possible to study experimentally charge transport through single molecules [Nitzan 2003]. Typically, the devices in which such experiments can be realized consist of metal-molecule-metal junctions, where two metallic leads are connected by some molecule. Such junctions are expected to be at the basis of future molecular-based electronic devices. But apart from...
The nomenclature quantum transport has been coined for the phenomenon of electron motion through constrictions of transverse dimensions smaller than the electron wavelength, e.g., quantum-point contacts, quantum wires, molecules, etc. To describe transport properties on such a small scale, a quantum theory of transport is required. In this Chapter we focus on quantum transport problems whose...
Electrons are constantly colliding with atoms and molecules: in chemical reactions, in our atmosphere, in stars, plasmas, in a molecular wire carrying a current, or when the tip of a scanning tunneling microscope injects electrons to probe a surface. When the collision occurs at low energies, the calculations become especially difficult due to correlation effects between the projectile electron...
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