DOI: 10.1007/s11244-012-9801-7. Construction of New Electronic Density Functionals with Error Estimation Through Fitting

Construction of New Electronic Density Functionals with Error Estimation Through Fitting

10.1007/s11244-012-9801-7

Crossref journal-article

Springer Science and Business Media LLC

Topics in Catalysis (297)

Bibliography

Petzold, V., Bligaard, T., & Jacobsen, K. W. (2012). Construction of New Electronic Density Functionals with Error Estimation Through Fitting. Topics in Catalysis, 55(5â6), 402â417.

Authors 3

V. Petzold (first)
T. Bligaard (additional)
K. W. Jacobsen (additional)

References 29 Referenced 19

Hohenberg P, Kohn W (1964) Phys Rev 136:864 (10.1103/PhysRev.136.B864) / Phys Rev by P Hohenberg (1964)
Perdew JP, Schmidt K (2001) Density functional theory and its application to materials. AIP Press, Melville / Density functional theory and its application to materials by JP Perdew (2001)
Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865 (10.1103/PhysRevLett.77.3865) / Phys Rev Lett by JP Perdew (1996)
Becke AD (1988) Phys Rev A 38:3098 (10.1103/PhysRevA.38.3098) / Phys Rev A by AD Becke (1988)
Becke AD (1993) J Chem Phys 98:5648 (10.1063/1.464913) / J Chem Phys by AD Becke (1993)
Jaynes ET (2003) Probability theory: the logic of science. Cambridge University Press, Cambridge (10.1017/CBO9780511790423) / Probability theory: the logic of science by ET Jaynes (2003)
Sivia D, Skilling J (2006) Data analysis: a Bayesian tutorial. Oxford University Press, Oxford (10.1093/oso/9780198568315.001.0001) / Data analysis: a Bayesian tutorial by D Sivia (2006)
Bishop CM (2006) Pattern recognition and machine learning. Springer, Berlin / Pattern recognition and machine learning by CM Bishop (2006)
Brown KS, Sethna JP (2003) Phys Rev E 68:21904 (10.1103/PhysRevE.68.021904) / Phys Rev E by KS Brown (2003)
Efron B (1983) J Am Stat Assoc 78:316 (10.1080/01621459.1983.10477973) / J Am Stat Assoc by B Efron (1983)
Hesterberg T, Moore DS, Monaghan S, Clipson A, Epstein R (2005) Bootstrap methods and permutation tests. In: Introduction to the practice of statistics, chap 14, 5th edn. W.H. Free- man, New York
Hastie T, Tibshirani R, Friedman J (2009) The elements of statistical learning: data mining, inference, and prediction, 2nd edn. Springer Series in Statistics. Springer, New York (10.1007/978-0-387-84858-7)
Frederiksen SL, Jacobsen KW, Brown KS, Sethna JP (2004) Phys Rev Lett 93(16):165501 (10.1103/PhysRevLett.93.165501) / Phys Rev Lett by SL Frederiksen (2004)
Mortensen JJ, Kaasbjerg K, Frederiksen SL, Nørskov JK, Sethna JP, Jacobsen KW (2005) Phys Rev Lett 95(21):216401 (10.1103/PhysRevLett.95.216401) / Phys Rev Lett by JJ Mortensen (2005)
Toivanen J, Dobaczewski J, Kortelainen M, Mizuyama K (2008) Phys Rev C 78:34306 (10.1103/PhysRevC.78.034306) / Phys Rev C by J Toivanen (2008)
Curtiss LA, Raghavachari K, Redfern PC, Pople JA (1997) J Chem Phys 106:1063 (10.1063/1.473182) / J Chem Phys by LA Curtiss (1997)
http://www.cse.anl.gov/Catalysis_and_Energy_Conversion/Computational_Thermochemistry.shtml . Accessed 1 Oct 2010
Staroverov VN, Scuseria GE, Tao JM, Perdew JP (2003) J Chem Phys 119:12129 (10.1063/1.1626543) / J Chem Phys by VN Staroverov (2003)
Hammer B, Hansen LB, Nørskov JK (1999) Phys Rev B 59:7413 (10.1103/PhysRevB.59.7413) / Phys Rev B by B Hammer (1999)
Mortensen JJ, Ganduglia-Pirovano MV, Hansen LB, Hammer B, Stoltze P, Nørskov JK (1999) Surf Sci 422:8 (10.1016/S0039-6028(98)00802-4) / Surf Sci by JJ Mortensen (1999)
http://webbook.nist.gov/chemistry/ . Accessed 1 Oct 2010
Mortensen JJ, Hansen LB, Jacobsen KW (2005) Phys Rev B 71:035109 (10.1103/PhysRevB.71.035109) / Phys Rev B by JJ Mortensen (2005)
Blöchl PE, Forst CJ, Schimpl J (2003) Bull Mater Sci 26:33 (10.1007/BF02712785)
Enkovaara J, Rostgaard C, Mortensen JJ, Chen J, Dulak M, Ferrighi L, Gavnholt J, Glinsvad C, Haikola V, Hansen HA, Kristoffersen HH, Kuisma M, Larsen AH, Lehtovaara L, Ljungberg M, Lopez-Acevedo O, Moses PG, Ojanen J, Olsen T, Petzold V, Romero NA, Stausholm-Møller J, Strange M, Tritsaris GA, Vanin M, Walter M, Hammer B, Hakkinen H, Madsen GKH, Nieminen RM, Nørskov JK, Puska M, Rantala TT, Schiøtz J, Thygesen KS, Jacobsen KW (2010) J Phys 22:253202 / J Phys by J Enkovaara (2010)
Madsen GKH (2007) Phys Rev B 75:195108 (10.1103/PhysRevB.75.195108) / Phys Rev B by GKH Madsen (2007)
Tipping ME (2004) Advanced lectures on machine learning. Springer, New York, pp 41–62 (10.1007/978-3-540-28650-9_3) / Advanced lectures on machine learning by ME Tipping (2004)
Petzold V (2010) Ph.D. thesis, CAMD, Technical University of Denmark
Honkala K, Hellman A, Remediakis IN, Logadottir A, Carlsson A, Dahl S, Christensen CH, Nørskov JK (2005) Science 307:555 (10.1126/science.1106435) / Science by K Honkala (2005)
Dahl S, Logadottir A, Egeberg RC, Larsen JH, Chorkendorff I, Törnqvist E, Nørskov JK (1999) Phys Rev Lett 83:1814 (10.1103/PhysRevLett.83.1814) / Phys Rev Lett. by S Dahl (1999)

Dates

Type	When
Created	13 years, 4 months ago (April 23, 2012, 12:22 p.m.)
Deposited	1 year, 4 months ago (April 23, 2024, 3:02 p.m.)
Indexed	1 year, 4 months ago (April 23, 2024, 3:40 p.m.)
Issued	13 years, 4 months ago (April 24, 2012)
Published	13 years, 4 months ago (April 24, 2012)
Published Online	13 years, 4 months ago (April 24, 2012)
Published Print	13 years, 2 months ago (June 1, 2012)

Funders 0

None

BibTeX

@article{Petzold_2012, title={Construction of New Electronic Density Functionals with Error Estimation Through Fitting}, volume={55}, ISSN={1572-9028}, url={http://dx.doi.org/10.1007/s11244-012-9801-7}, DOI={10.1007/s11244-012-9801-7}, number={5–6}, journal={Topics in Catalysis}, publisher={Springer Science and Business Media LLC}, author={Petzold, V. and Bligaard, T. and Jacobsen, K. W.}, year={2012}, month=apr, pages={402–417} }

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