Evert Jan Baerends

Chemistry with ADF

Abstract We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integ...

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

Numerical integration for polyatomic systems

Exchange-correlation potential with correct asymptotic behavior

In this work we analyze the properties of the exchange-correlation potential in the Kohn-Sham form of density-functional theory, which leads to requirements for approximate pote...

A Quantum Chemical View of Density Functional Theory

A comparison is made between traditional quantum chemical approaches to the electron correlation problem and the one taken in density functional theory (DFT). Well-known concept...

Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree–Fock based ones and generalized gradient approximations for the molecules Li2, N2, F2

The density functional definition of exchange and correlation differs from the traditional one. In order to calculate the density functional theory (DFT), quantities accurately,...

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A definition of key quantities of the Kohn-Sham form of density-functional theory such as the exchange-correlation potential ${v}_{\mathrm{xc}}$ and the energy density ${\ensure...

Effective One-Electron Potential in the Kohn—Sham Molecular Orbital Theory

Density functional theory has received great interest mostly because of the accurate bonding energies and related properties (geometries, force constants) it provides. However, ...