PMID- 29969552
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20180820
LR  - 20191228
IS  - 1549-9626 (Electronic)
IS  - 1549-9618 (Print)
IS  - 1549-9618 (Linking)
VI  - 14
IP  - 8
DP  - 2018 Aug 14
TI  - Kinetic-Energy Density-Functional Theory on a Lattice.
PG  - 4072-4087
LID - 10.1021/acs.jctc.8b00292 [doi]
AB  - We present a kinetic-energy density-functional theory and the corresponding 
      kinetic-energy Kohn-Sham (keKS) scheme on a lattice and show that, by including 
      more observables explicitly in a density-functional approach, already simple 
      approximation strategies lead to very accurate results. Here, we promote the 
      kinetic-energy density to a fundamental variable alongside the density and show 
      for specific cases (analytically and numerically) that there is a one-to-one 
      correspondence between the external pair of on-site potential and site-dependent 
      hopping and the internal pair of density and kinetic-energy density. On the basis 
      of this mapping, we establish two unknown effective fields, the mean-field 
      exchange-correlation potential and the mean-field exchange-correlation hopping, 
      which force the keKS system to generate the same kinetic-energy density and 
      density as the fully interacting one. We show, by a decomposition based on the 
      equations of motions for the density and the kinetic-energy density, that we can 
      construct simple orbital-dependent functionals that outperform the corresponding 
      exact-exchange Kohn-Sham (KS) approximation of standard density-functional 
      theory. We do so by considering the exact KS and keKS systems and comparing the 
      unknown correlation contributions as well as by comparing self-consistent 
      calculations based on the mean-field exchange (for the effective potential) and a 
      uniform (for the effective hopping) approximation for the keKS and the 
      exact-exchange approximation for the KS system, respectively.
FAU - Theophilou, Iris
AU  - Theophilou I
AUID- ORCID: 0000-0002-2817-7698
AD  - Max Planck Institute for the Structure and Dynamics of Matter and Center for Free 
      Electron Laser Science , Hamburg 22761 , Germany.
FAU - Buchholz, Florian
AU  - Buchholz F
AD  - Max Planck Institute for the Structure and Dynamics of Matter and Center for Free 
      Electron Laser Science , Hamburg 22761 , Germany.
FAU - Eich, F G
AU  - Eich FG
AUID- ORCID: 0000-0002-0434-6100
AD  - Max Planck Institute for the Structure and Dynamics of Matter and Center for Free 
      Electron Laser Science , Hamburg 22761 , Germany.
FAU - Ruggenthaler, Michael
AU  - Ruggenthaler M
AD  - Max Planck Institute for the Structure and Dynamics of Matter and Center for Free 
      Electron Laser Science , Hamburg 22761 , Germany.
FAU - Rubio, Angel
AU  - Rubio A
AD  - Max Planck Institute for the Structure and Dynamics of Matter and Center for Free 
      Electron Laser Science , Hamburg 22761 , Germany.
AD  - Center for Computational Quantum Physics (CCQ) , Flatiron Institute , New York , 
      New York 10010 , United States.
LA  - eng
PT  - Journal Article
DEP - 20180719
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
PMC - PMC6096452
COIS- The authors declare no competing financial interest.
EDAT- 2018/07/04 06:00
MHDA- 2018/07/04 06:01
PMCR- 2018/08/17
CRDT- 2018/07/04 06:00
PHST- 2018/07/04 06:00 [pubmed]
PHST- 2018/07/04 06:01 [medline]
PHST- 2018/07/04 06:00 [entrez]
PHST- 2018/08/17 00:00 [pmc-release]
AID - 10.1021/acs.jctc.8b00292 [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2018 Aug 14;14(8):4072-4087. doi: 10.1021/acs.jctc.8b00292. 
      Epub 2018 Jul 19.