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Mendeley readers
| Chapter title |
Non-analytic Spin-Density Functionals.
|
|---|---|
| Chapter number | 619 |
| Book title |
Density Functionals
|
| Published in |
Topics in current chemistry, April 2015
|
| DOI | 10.1007/128_2014_619 |
| Pubmed ID | |
| Book ISBNs |
978-3-31-919691-6, 978-3-31-919692-3
|
| Authors |
Martín A. Mosquera, Adam Wasserman |
| Editors |
Erin R. Johnson |
| Abstract |
We examine the integer discontinuity (or derivative discontinuity) of the exact energy functionals of Kohn-Sham density-functional theory for the spin-polarized case. The integer discontinuity and its cause, the piecewise linearity of the energy in the grand canonical ensemble, are required to improve the predictive power of density-functional approximations to the exchange-correlation energy. We show how any spin-polarized DFA can be adapted to display the proper integer discontinuity. The formalism we present here can be used to improve functionals further within spin density-functional theory and fragment-based formulations of DFT. |
Mendeley readers
The data shown below were compiled from readership statistics for 5 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Hungary | 1 | 20% |
| Unknown | 4 | 80% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 2 | 40% |
| Professor | 1 | 20% |
| Other | 1 | 20% |
| Student > Master | 1 | 20% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 5 | 100% |