Generalization of homogeneous coordinate scaling in density-functional theory

2012 ◽  
Vol 86 (3) ◽  
Author(s):  
Lázaro Calderín
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Coordinate Scaling

scholarly journals Relativistic density-functional theory based on effective quantum electrodynamics

2021 ◽  
Vol 1 (1) ◽  
Author(s):  
Julien Toulouse
Keyword(s):  
Density Functional Theory ◽  
Quantum Electrodynamics ◽  
Density Functional ◽  
Degrees Of Freedom ◽  
Fock Space ◽  
Particle Interaction ◽  
Functional Theory ◽  
Electron Positron ◽  
Molecular Calculations ◽  
Coordinate Scaling

A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the effects of vacuum polarization through the creation of electron-positron pairs but does not include explicitly the photon degrees of freedom. It is thus a more tractable alternative to full QED for atomic and molecular calculations. Using the constrained-search formalism, a Kohn-Sham scheme is formulated in a quite similar way to non-relativistic density-functional theory, and some exact properties of the involved density functionals are studied, namely charge-conjugation symmetry and uniform coordinate scaling. The usual no-pair Kohn-Sham scheme is obtained as a well-defined approximation to this relativistic density-functional theory.

scholarly journals Coordinate Scaling in Time-Independent Excited-State Density Functional Theory for Coulomb Systems

Computation ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 59
Author(s):  
Ágnes Nagy
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Excited States ◽  
Density Functional ◽  
Coulomb Systems ◽  
State Theory ◽  
State Density ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Coordinate Scaling

A time-independent density functional theory for excited states of Coulomb systems has recently been proposed in a series of papers. It has been revealed that the Coulomb density determines not only its Hamiltonian, but the degree of excitation as well. A universal functional valid for any excited state has been constructed. The excited-state Kohn–Sham equations bear resemblance to those of the ground-state theory. In this paper, it is studied how the excited-state functionals behave under coordinate scaling. A few relations for the scaled exchange, correlation, exchange-correlation, and kinetic functionals are presented. These relations are expected to be advantageous for designing approximate functionals.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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