scholarly journals Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Kriger–Chen–Iafrate–Savin model

2002 ◽  
Vol 117 (23) ◽  
pp. 10465-10473 ◽  
Author(s):  
Julien Toulouse ◽  
Andreas Savin ◽  
Carlo Adamo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Correlation Problem

scholarly journals Range-Separation and the Multiple Radii Functional Approximation Inspired by the Strongly Interacting Limit of Density Functional Theory

2019 ◽  
Author(s):  
Stefan Vuckovic ◽  
Tim Gould
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Approximate Theory ◽  
Exact Results ◽  
Strong Correlations ◽  
Functional Theory ◽  
One Dimensional ◽  
Strongly Interacting ◽  
Correlation Problem ◽  
Exactly Solvable

The strongly-interacting limit of density functional theory has attracted considerable attention recently due to its ability to deal with the difficult strong correlation problem. Recent work [JPCL 8, 2799-2805 (2017)] introduced the "multiple radii functional" (MRF) approximation, inspired by this limit, which is designed to work well for strong correlations between dissociated fragments. Here, we analyse the MRF in exactly solvable one-dimensional molecules, to uncover how it matches, and deviates from, exact results; and use range-separation of the Coulomb potential in both exact and approximate theory to explore how this varies in space. Our work opens a path to new approximations incorporating the MRF, amongst other ingredients.<br><br>

scholarly journals Range-Separation and the Multiple Radii Functional Approximation Inspired by the Strongly Interacting Limit of Density Functional Theory

2019 ◽  
Author(s):  
Stefan Vuckovic ◽  
Tim Gould
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Approximate Theory ◽  
Exact Results ◽  
Strong Correlations ◽  
Functional Theory ◽  
One Dimensional ◽  
Strongly Interacting ◽  
Correlation Problem ◽  
Exactly Solvable

The strongly-interacting limit of density functional theory has attracted considerable attention recently due to its ability to deal with the difficult strong correlation problem. Recent work [JPCL 8, 2799-2805 (2017)] introduced the "multiple radii functional" (MRF) approximation, inspired by this limit, which is designed to work well for strong correlations between dissociated fragments. Here, we analyse the MRF in exactly solvable one-dimensional molecules, to uncover how it matches, and deviates from, exact results; and use range-separation of the Coulomb potential in both exact and approximate theory to explore how this varies in space. Our work opens a path to new approximations incorporating the MRF, amongst other ingredients.<br><br>

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.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document