scholarly journals Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential

2005 ◽  
Vol 103 (5) ◽  
pp. 516-522 ◽  
Author(s):  
E. Orestes ◽  
A. B. F. da Silva ◽  
K. Capelle
Keyword(s):  
Single Particle ◽  
Vector Potential ◽  
Open Shell ◽  
Exchange Correlation ◽  
Correlation Vector ◽  
Energy Lowering

Fragmentation of single-particle strength in spherical open-shell nuclei: Application to the spectral functions in 142Nd

1993 ◽  
Vol 551 (2) ◽  
pp. 210-240 ◽  
Author(s):  
V. Van der Sluys ◽  
D. Van Neck ◽  
M. Waroquier ◽  
J. Ryckebusch
Keyword(s):  
Single Particle ◽  
Open Shell ◽  
Spectral Functions ◽  
Particle Strength

Effective single-particle potential for photoabsorption of open-shell atoms

1986 ◽  
Vol 33 (3) ◽  
pp. 1751-1756 ◽  
Author(s):  
Zhi-Ding Qian ◽  
Steven L. Carter ◽  
Hugh P. Kelly
Keyword(s):  
Single Particle ◽  
Open Shell ◽  
Particle Potential ◽  
Single Particle Potential

scholarly journals Spin-State Dependence of Exchange-Correlation Holes

2020 ◽  
Author(s):  
Julia Brüggemann ◽  
Christoph R. Jacob
Keyword(s):  
Spin State ◽  
State Dependence ◽  
Open Shell ◽  
Model Systems ◽  
Triplet States ◽  
Exchange Correlation ◽  
Electron Density Matrix ◽  
State Dependent ◽  
Lithium Dimer ◽  
Singlet And Triplet States

<div>Applications of density functionaltheory (DFT) in computational chemistry rely on an approximate exchange-correlation (xc) functional. However, existing approximations can fail dramatically for open-shell molecules, in particular for transition-metal complexes or radicals. Most importantly, predicting energy-differences between different spin-states with approximate exchange-correlation functionals remains extremely challenging. Formally, it is known that the exact xc functional should be spin-state dependent, but none of the available approximations features such an explicit spin-state dependence [Ch.~R.~Jacob, M.~Reiher, \textit{Int. J. Quantum Chem.}, 2012, \textbf{112}, 3661–3684]. Thus, to find novel approximations for the xc functional for open-shell systems, the development of spin-state dependent xc functionals appears to be a promising avenue. Here, we set out to shed light on the spin-state dependence of the xc functional by investigating the underlying xc holes, which we extract from configuration interaction calculations for model systems. We analyze the similarities and differences between the xc holes of the lowest-energy singlet and triplet states of the dihydrogen molecule, the helium atom, and the lithium dimer. To shed further light on the spin-state dependence of these xc holes we also discuss exact conditions that can be derived from the spin structure of the reduced two-electron density matrix. Altogether, our results suggest several possible routes towards the construction of explicitly spin-state dependent approximations for the xc functional.<br></div><br>

DENSITY FUNCTIONAL THEORY AND STATISTICAL GAUGE FIELDS

1993 ◽  
Vol 07 (29n30) ◽  
pp. 1941-1946
Author(s):  
MICHAEL R. GELLER
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Two Dimensions ◽  
Gauge Potential ◽  
Gauge Fields ◽  
Recent Proposal ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Correlation Vector ◽  
Chern Simons

We consider the possibility that the exchange-correlation vector potential of density functional theory and the Chern-Simons gauge potential, used to change the statistics of particles in two dimensions, are related. By comparing the corresponding gauge invariant field strengths and their dependence on density and external magnetic field, we find no connection between these two potentials, in contrast to a recent proposal.

scholarly journals Spin-State Dependence of Exchange-Correlation Holes

2020 ◽  
Author(s):  
Julia Brüggemann ◽  
Christoph R. Jacob
Keyword(s):  
Spin State ◽  
State Dependence ◽  
Open Shell ◽  
Model Systems ◽  
Triplet States ◽  
Exchange Correlation ◽  
Electron Density Matrix ◽  
State Dependent ◽  
Lithium Dimer ◽  
Singlet And Triplet States

<div>Applications of density functionaltheory (DFT) in computational chemistry rely on an approximate exchange-correlation (xc) functional. However, existing approximations can fail dramatically for open-shell molecules, in particular for transition-metal complexes or radicals. Most importantly, predicting energy-differences between different spin-states with approximate exchange-correlation functionals remains extremely challenging. Formally, it is known that the exact xc functional should be spin-state dependent, but none of the available approximations features such an explicit spin-state dependence [Ch.~R.~Jacob, M.~Reiher, \textit{Int. J. Quantum Chem.}, 2012, \textbf{112}, 3661–3684]. Thus, to find novel approximations for the xc functional for open-shell systems, the development of spin-state dependent xc functionals appears to be a promising avenue. Here, we set out to shed light on the spin-state dependence of the xc functional by investigating the underlying xc holes, which we extract from configuration interaction calculations for model systems. We analyze the similarities and differences between the xc holes of the lowest-energy singlet and triplet states of the dihydrogen molecule, the helium atom, and the lithium dimer. To shed further light on the spin-state dependence of these xc holes we also discuss exact conditions that can be derived from the spin structure of the reduced two-electron density matrix. Altogether, our results suggest several possible routes towards the construction of explicitly spin-state dependent approximations for the xc functional.<br></div><br>

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