@Comment { \documentclass{article} \usepackage{url} \begin{document} This Reference Data originally published in \cite{OpenKIM-RD:794231714584:000a, OpenKIM-RD:794231714584:000b, OpenKIM-RD:794231714584:000c, OpenKIM-RD:794231714584:000d, OpenKIM-RD:794231714584:000e, OpenKIM-RD:794231714584:000f, OpenKIM-RD:794231714584:000g} is archived in \cite{OpenKIM-RD:794231714584:000, tadmor:elliott:2011, elliott:tadmor:2011}. \bibliographystyle{vancouver} \bibliography{kimcite-RD_794231714584_000.bib} \end{document} } @Misc{OpenKIM-RD:794231714584:000, author = {}, howpublished = {OpenKIM, \url{https://openkim.org/cite/RD_794231714584_000}}, keywords = {OpenKIM, Reference Data, RD_794231714584_000}, publisher = {OpenKIM}, } @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = {2011}, volume = {63}, number = {7}, pages = {17}, doi = {10.1007/s11837-011-0102-6}, } @Misc{elliott:tadmor:2011, author = {Ryan S. Elliott and Ellad B. Tadmor}, title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, howpublished = {\url{https://openkim.org/kim-api}}, publisher = {OpenKIM}, year = 2011, doi = {10.25950/ff8f563a}, } @Article{OpenKIM-RD:794231714584:000a, author = {Kresse, G. and Hafner, J.}, doi = {10.1103/PhysRevB.47.558}, issue = {1}, journal = {Phys. Rev. B}, month = {Jan}, pages = {558--561}, publisher = {American Physical Society}, title = {Ab initio molecular dynamics for liquid metals}, volume = {47}, year = {1993}, } @Article{OpenKIM-RD:794231714584:000b, abstract = {We present a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We will discuss: (a) partial occupancies within the framework of the linear tetrahedron method and the finite temperature density-functional theory, (b) iterative methods for the diagonalization of the Kohn-Sham Hamiltonian and a discussion of an efficient iterative method based on the ideas of Pulay's residual minimization, which is close to an order Natoms2 scaling even for relatively large systems, (c) efficient Broyden-like and Pulay-like mixing methods for the charge density including a new special ‘preconditioning’ optimized for a plane-wave basis set, (d) conjugate gradient methods for minimizing the electronic free energy with respect to all degrees of freedom simultaneously. We have implemented these algorithms within a powerful package called VAMP (Vienna ab-initio molecular-dynamics package). The program and the techniques have been used successfully for a large number of different systems (liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semi-conducting surfaces, phonons in simple metals, transition metals and semiconductors) and turned out to be very reliable.}, author = {G. Kresse and J. Furthmüller}, doi = {10.1016/0927-0256(96)00008-0}, issn = {0927-0256}, journal = {Computational Materials Science}, number = {1}, pages = {15 - 50}, title = {Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set}, volume = {6}, year = {1996}, } @Article{OpenKIM-RD:794231714584:000c, abstract = {The construction of accurate pseudopotentials with good convergence properties for the first-row and transition elements is discussed. We show that by combining an improved description of the pseudowavefunction inside the cut-off radius with the concept of ultrasoft pseudopotentials introduced by Vanderbilt optimal compromise between transferability and plane-wave convergence can be achieved. With the new pseudopotentials, basis sets with no more than 75-100 plane waves per atom are sufficient to reproduce the results obtained with the most accurate norm-conserving pseudopotentials.}, author = {Kresse, G. and Hafner, J.}, doi = {10.1088/0953-8984/6/40/015}, journal = {Journal of Physics: Condensed Matter}, number = {40}, pages = {8245}, title = {Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements}, volume = {6}, year = {1994}, } @Article{OpenKIM-RD:794231714584:000d, author = {Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias}, doi = {10.1103/PhysRevLett.77.3865}, issue = {18}, journal = {Phys. Rev. Lett.}, month = {Oct}, pages = {3865--3868}, publisher = {American Physical Society}, title = {Generalized Gradient Approximation Made Simple}, volume = {77}, year = {1996}, } @Article{OpenKIM-RD:794231714584:000e, author = {Kresse, G. and Furthmüller, J.}, doi = {10.1103/PhysRevB.54.11169}, issue = {16}, journal = {Phys. Rev. B}, month = {Oct}, pages = {11169--11186}, publisher = {American Physical Society}, title = {Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set}, volume = {54}, year = {1996}, } @Article{OpenKIM-RD:794231714584:000f, author = {Vanderbilt, David}, doi = {10.1103/PhysRevB.41.7892}, issue = {11}, journal = {Phys. Rev. B}, month = {Apr}, pages = {7892--7895}, publisher = {American Physical Society}, title = {Soft self-consistent pseudopotentials in a generalized eigenvalue formalism}, volume = {41}, year = {1990}, } @Article{OpenKIM-RD:794231714584:000g, author = {Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias}, doi = {10.1103/PhysRevLett.78.1396}, issue = {7}, journal = {Phys. Rev. Lett.}, month = {Feb}, pages = {1396--1396}, publisher = {American Physical Society}, title = {Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]}, volume = {78}, year = {1997}, }