PMID- 28425568
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20191120
IS  - 1096-987X (Electronic)
IS  - 0192-8651 (Linking)
VI  - 38
IP  - 17
DP  - 2017 Jun 30
TI  - libKEDF: An accelerated library of kinetic energy density functionals.
PG  - 1552-1559
LID - 10.1002/jcc.24806 [doi]
AB  - Kinetic energy density functionals (KEDFs) approximate the kinetic energy of a 
      system of electrons directly from its electron density. They are used in 
      electronic structure methods that lack direct access to orbitals, for example, 
      orbital-free density functional theory (OFDFT) and certain embedding schemes. In 
      this contribution, we introduce libKEDF, an accelerated library of modern KEDF 
      implementations that emphasizes nonlocal KEDFs. We discuss implementation details 
      and assess the performance of the KEDF implementations for large numbers of 
      atoms. We show that using libKEDF, a single computing node or (GPU) accelerator 
      can provide easy computational access to mesoscale chemical and materials science 
      phenomena using OFDFT algorithms. (c) 2017 Wiley Periodicals, Inc.
CI  - (c) 2017 Wiley Periodicals, Inc.
FAU - Dieterich, Johannes M
AU  - Dieterich JM
AD  - Department of Mechanical and Aerospace Engineering, Princeton University, 
      Princeton, New Jersey, 08544-5263.
FAU - Witt, William C
AU  - Witt WC
AD  - Department of Mechanical and Aerospace Engineering, Princeton University, 
      Princeton, New Jersey, 08544-5263.
FAU - Carter, Emily A
AU  - Carter EA
AUID- ORCID: 0000-0001-7330-7554
AD  - School of Engineering and Applied Science, Princeton University, Princeton, New 
      Jersey, 08544-5263.
LA  - eng
PT  - News
PT  - Research Support, U.S. Gov't, Non-P.H.S.
DEP - 20170420
PL  - United States
TA  - J Comput Chem
JT  - Journal of computational chemistry
JID - 9878362
OTO - NOTNLM
OT  - GPU
OT  - kinetic energy density functional
OT  - library
OT  - orbital-free density functional theory
EDAT- 2017/04/21 06:00
MHDA- 2017/04/21 06:01
CRDT- 2017/04/21 06:00
PHST- 2017/02/17 00:00 [received]
PHST- 2017/03/22 00:00 [revised]
PHST- 2017/03/24 00:00 [accepted]
PHST- 2017/04/21 06:00 [pubmed]
PHST- 2017/04/21 06:01 [medline]
PHST- 2017/04/21 06:00 [entrez]
AID - 10.1002/jcc.24806 [doi]
PST - ppublish
SO  - J Comput Chem. 2017 Jun 30;38(17):1552-1559. doi: 10.1002/jcc.24806. Epub 2017 
      Apr 20.