Semiclassical DFT

Semiclassical DFT Semiclassical refers to the meeting of classical and quantum mechanics. The classical world of Isaac Newton works in an intuitive way that appeals to our built in human common sense. Everything follows it's preordained path throughout time and space and the motions of all types of objects from balls to stars can be predicted with limitless precision. The quantum world looks like a wonderland of pure nonsense where nobody knows where things are, where they are going, and when they will be there (at least not exactly). The transition between these two worlds is a very interesting place worthy of study in it's own right. On top of that there are hints that DFT has it's origins as a semiclassical theory, and is properly understood in this context. Thus by studying semiclassical DFT we get another perspective on how quantum meets classical and also, hopefully, an understanding of where DFT comes from. This understanding will then give us a way to write exact density functionals from fundamental physical principles.

Publications
14 results
[170] Deriving uniform semiclassical approximations for one-dimensional fermionic systems Ribeiro, Raphael F. and Burke, Kieron, The Journal of Chemical Physics 148, 194103 (2018). [bibtex] [pdf] [doi] [arXiv]
[159] Corrections to Thomas-Fermi Densities at Turning Points and Beyond Ribeiro, Raphael F., Lee, Donghyung, Cangi, Attila, Elliott, Peter and Burke, Kieron, Phys. Rev. Lett. 114, 050401 (2015). [bibtex] [pdf] [doi]
[158] Locality of correlation in density functional theory Kieron Burke, Antonio Cancio, Tim Gould and Stefano Pittalis, The Journal of Chemical Physics 145, 054112 (2016). [bibtex] [pdf] [doi] [arXiv]
[157] Almost exact exchange at almost no computational cost in electronic structure Elliott, Peter, Cangi, Attila, Pittalis, Stefano, Gross, E. K. U. and Burke, Kieron, Phys. Rev. A 92, 022513 (2015). [bibtex] [pdf] [doi]
[146] Potential functionals versus density functionals Attila Cangi, E. K. U. Gross and Kieron Burke, Phys. Rev. A 88, 062505 (2013). [bibtex] [pdf] [doi]
[130] Electronic Structure via Potential Functional Approximations Cangi, Attila, Lee, Donghyung, Elliott, Peter, Kieron Burke and E. K. U. Gross, Phys. Rev. Lett. 106, 236404 (2011). [bibtex] [pdf] [doi]
[128] Communication: Ionization potentials in the limit of large atomic number Lucian A. Constantin, John C. Snyder, John P. Perdew and Kieron Burke, The Journal of Chemical Physics 133, 241103 (2010). [bibtex] [pdf] [doi]
[125] Leading corrections to local approximations Cangi, Attila, Lee, Donghyung, Elliott, Peter and Kieron Burke, Phys. Rev. B 81, 235128 (2010). [bibtex] [pdf] [doi]
[122] Potential scaling in density functional theory Elliott, Peter and Kieron Burke, (2009). [bibtex] [pdf]
[118] Non-empirical derivation of the parameter in the B88 exchange functional Elliott, Peter and Kieron Burke, Canadian Journal of Chemistry 87, 1485-1491 (2009). [bibtex] [pdf] [doi]
[114] Perdew et al. Reply John P. Perdew, Ruzsinszky, Adrienn, Csonka, Gábor I., Vydrov, Oleg A., Scuseria, Gustavo E., Lucian A. Constantin, Zhou, Xiaolan and Kieron Burke, Phys. Rev. Lett. 101, 239702 (2008). (Mattsson's comment (Phys. Rev. Lett. 101, 239701 (2008))) [bibtex] [pdf] [doi]
[112] Charge Transfer in Partition Theory\textdagger Cohen, Morrel H., Wasserman, Adam, Car, Roberto and Kieron Burke, The Journal of Physical Chemistry A 113, 2183-2192 (2009). (PMID: 19215125) [bibtex] [pdf] [doi]
[111] Semiclassical Origins of Density Functionals Elliott, Peter, Lee, Donghyung, Cangi, Attila and Kieron Burke, Phys. Rev. Lett. 100, 256406 (2008). [bibtex] [pdf] [doi]
[099] Relevance of the Slowly Varying Electron Gas to Atoms, Molecules, and Solids John P. Perdew, Lucian A. Constantin, Sagvolden, Espen and Kieron Burke, Phys. Rev. Lett. 97, 223002 (2006). [bibtex] [pdf] [doi]

Funding
We graciously acknowledge support from the NSF Grant No. CHE-1464795