DOI: 10.1038/nmat1374. Evolutionary approach for determining first-principles hamiltonians

Evolutionary approach for determining first-principles hamiltonians

10.1038/nmat1374

Crossref journal-article

Springer Science and Business Media LLC

Nature Materials (297)

Bibliography

Hart, G. L. W., Blum, V., Walorski, M. J., & Zunger, A. (2005). Evolutionary approach for determining first-principles hamiltonians. Nature Materials, 4(5), 391â394.

Authors 4

Gus L. W. Hart (first)
Volker Blum (additional)
Michael J. Walorski (additional)
Alex Zunger (additional)

References 26 Referenced 286

Landau, L. D. & Lifshitz, E. M. Statistical Physics (Pergamon, Oxford, 1980). Transl. from the Russian by J. B. Sykes & M. J. Kearsley. / Statistical Physics by LD Landau (1980)
Rado, G. T. & Suhl, H. (eds) Magnetism Vol. 2B (Academic, New York, 1965). / Magnetism by GT Rado (1965)
Zunger, A. In Statics and Dynamics of Alloy Phase Transformations (eds Turchi, P. & Gonis, A.) 361–419 (Plenum, New York, 1994). (10.1007/978-1-4615-2476-2_23) / Statics and Dynamics of Alloy Phase Transformations by A Zunger (1994)
de Fontaine, D. Cluster approach to order-disorder transformations in alloys. Solid State Phys. 47, 33–176 (1994). (10.1016/S0081-1947(08)60639-6) / Solid State Phys. by D de Fontaine (1994)
Michalewicz, Z. & Fogel, D. B. How to Solve it: Modern Heuristics (Springer, Berlin, 2000). (10.1007/978-3-662-04131-4) / How to Solve it: Modern Heuristics by Z Michalewicz (2000)
Maddox, J. Crystals from first principles. Nature 335, 201 (1988). (10.1038/335201a0) / Nature by J Maddox (1988)
Phillips, J. C. Bonds and Bands in Semiconductors (Academic, New York, 1973). / Bonds and Bands in Semiconductors by JC Phillips (1973)
Pauling, L. The Nature of the Chemical Bond (Cornell Univ. Press, Ithaca, 1960). / The Nature of the Chemical Bond by L Pauling (1960)
Hume-Rothery, W. & Raynor, G. The Structure of Metals and Alloys (Institute of Metals, London, 1954). / The Structure of Metals and Alloys by W Hume-Rothery (1954)
Connolly, J. & Williams, A. Density-functional theory applied to phase transformations in transition-metal alloys. Phys. Rev. B 27, 5169–5172 (1983). (10.1103/PhysRevB.27.5169) / Phys. Rev. B by J Connolly (1983)
Kikuchi, R. In Noble Metal Alloys (eds Massalski, T. B., Pearson, W. B., Bennet, L. H. & Chang, Y. A.) (The Metallurgical Society, Warrendale, PA, 1986). / Noble Metal Alloys by R Kikuchi (1986)
van der Walle, A. & Ceder, G. Automating first-principles phase diagram calculations. J. Phase Equil. 23, 348–359 (2002). (10.1361/105497102770331596) / J. Phase Equil. by A van der Walle (2002)
Zarkevich, N. A. & Johnson, D. D. Reliable first-principles alloy thermodynamics via truncated cluster expansions. Phys. Rev. Lett. 92, 255702 (2004). (10.1103/PhysRevLett.92.255702) / Phys. Rev. Lett. by NA Zarkevich (2004)
de Gironcoli, S. & Baroni, S. Effects of disorder on the vibrational properties of SiGe alloys: failure of mean-field approximations. Phys. Rev. Lett. 69, 1959–1962 (1992). (10.1103/PhysRevLett.69.1959) / Phys. Rev. Lett. by S de Gironcoli (1992)
Deaven, D. M. & Ho, K. M. Molecular geometry optimization with a genetic algorithm. Phys. Rev. Lett. 75, 288–291 (1995). (10.1103/PhysRevLett.75.288) / Phys. Rev. Lett. by DM Deaven (1995)
Ho, K. M. et al. Structures of medium-sized silicon clusters. Nature 392, 582 (1998). (10.1038/33369) / Nature by KM Ho (1998)
Stucke, D. P. & Crespi, V. H. Predictions of new crystalline states for assemblies of nanoparticles: perovskite analogues and 3-D arrays of self-assembled nanowires. Nano Lett. 3, 1183–1186 (2003). (10.1021/nl034230y) / Nano Lett. by DP Stucke (2003)
Morris, J. R., Deaven, D. M. & Ho, K. M. Genetic algorithm energy minimization for point charges on a sphere. Phys. Rev. B 53, R1740 (1996). (10.1103/PhysRevB.53.R1740) / Phys. Rev. B by JR Morris (1996)
Johannesson, G. H. et al. Combined electronic structure and evolutionary search approach to materials design. Phys. Rev. Lett. 88, 255506 (2002). (10.1103/PhysRevLett.88.255506) / Phys. Rev. Lett. by GH Johannesson (2002)
Klimeck, G. & Bowen, R. C. Si tight-binding parameters from genetic algorithm fitting. Superlattices Microstruct. 27, 77–88 (2000). (10.1006/spmi.1999.0797) / Superlattices Microstruct. by G Klimeck (2000)
Blum, V. & Zunger, A. Structural complexity in binary bcc ground states: the case of bcc MoTa. Phys. Rev. B 69, 020301 (2004). (10.1103/PhysRevB.69.020103) / Phys. Rev. B by V Blum (2004)
Predel, B. (ed.) Phase Equilibria, Crystallographic and Thermodynamic Data of Binary Alloys. Landolt-Börstein, New Series, Group IV Vol. 5H (Springer, Berlin, 1997). / Phase Equilibria, Crystallographic and Thermodynamic Data of Binary Alloys. Landolt-Börstein, New Series, Group IV by B Predel (1997)
Sigli, C. & Sanchez, J. M. Electronic Structure calculation of ordering and segregation energies of transition metal alloys. Acta Metall. Mater. 36, 367–375 (1988). (10.1016/0001-6160(88)90012-0) / Acta Metall. Mater. by C Sigli (1988)
Turchi, P. E. A., Gonis, A., Drchal, V. & Kurdnovsky, J. First-principles study of stability and local order in substitutional Ta–W alloys. Phys. Rev. B 64, 085112 (2001). (10.1103/PhysRevB.64.085112) / Phys. Rev. B by PEA Turchi (2001)
Baumann, K. Cross validation as the objective function for variable selection. Trends Anal. Chem. 22, 395–406 (2003). (10.1016/S0165-9936(03)00607-1) / Trends Anal. Chem. by K Baumann (2003)
Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996). (10.1016/0927-0256(96)00008-0) / Comput. Mater. Sci. by G Kresse (1996)

Dates

Type	When
Created	20 years, 4 months ago (April 17, 2005, 1:13 p.m.)
Deposited	3 years, 1 month ago (July 6, 2022, 2:58 p.m.)
Indexed	3 days, 6 hours ago (Aug. 19, 2025, 6:29 a.m.)
Issued	20 years, 4 months ago (April 17, 2005)
Published	20 years, 4 months ago (April 17, 2005)
Published Online	20 years, 4 months ago (April 17, 2005)
Published Print	20 years, 3 months ago (May 1, 2005)

Funders 0

None

BibTeX

@article{Hart_2005, title={Evolutionary approach for determining first-principles hamiltonians}, volume={4}, ISSN={1476-4660}, url={http://dx.doi.org/10.1038/nmat1374}, DOI={10.1038/nmat1374}, number={5}, journal={Nature Materials}, publisher={Springer Science and Business Media LLC}, author={Hart, Gus L. W. and Blum, Volker and Walorski, Michael J. and Zunger, Alex}, year={2005}, month=apr, pages={391–394} }

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