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Density-functional expansion methods: Grand challenges
| Content Provider | PubMed Central |
|---|---|
| Author | Giese, Timothy J. York, Darrin M. |
| Abstract | We discuss the source of errors in semiempirical density functional expansion (VE) methods. In particular, we show that VE methods are capable of well-reproducing their standard Kohn-Sham density functional method counterparts, but suffer from large errors upon using one or more of these approximations: the limited size of the atomic orbital basis, the Slater monopole auxiliary basis description of the response density, and the one- and two-body treatment of the core-Hamiltonian matrix elements. In the process of discussing these approximations and highlighting their symptoms, we introduce a new model that supplements the second-order density-functional tight-binding model with a self-consistent charge-dependent chemical potential equalization correction; we review our recently reported method for generalizing the auxiliary basis description of the atomic orbital response density; and we decompose the first-order potential into a summation of additive atomic components and many-body corrections, and from this examination, we provide new insights and preliminary results that motivate and inspire new approximate treatments of the core-Hamiltonian. |
| Related Links | http://dx.doi.org/10.1007/s00214-012-1145-7 |
| File Format | |
| ISSN | 14322234 |
| e-ISSN | 14322234 |
| Journal | Theoretical chemistry accounts |
| Volume Number | 131 |
| Language | English |
| Publisher Date | 2012-03-01 |
| Access Restriction | Open |
| Subject Keyword | Research in Higher Education |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physical and Theoretical Chemistry |
