{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,1]],"date-time":"2025-07-01T15:45:20Z","timestamp":1751384720716},"reference-count":23,"publisher":"Springer Science and Business Media LLC","issue":"3","license":[{"start":{"date-parts":[[2015,7,17]],"date-time":"2015-07-17T00:00:00Z","timestamp":1437091200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Sci Comput"],"published-print":{"date-parts":[[2016,3]]},"DOI":"10.1007\/s10915-015-0058-8","type":"journal-article","created":{"date-parts":[[2015,7,15]],"date-time":"2015-07-15T23:53:41Z","timestamp":1437004421000},"page":"1218-1233","update-policy":"http:\/\/dx.doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Direct Minimization for Ensemble Electronic Structure Calculations"],"prefix":"10.1007","volume":"66","author":[{"given":"K.","family":"Baarman","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"V.","family":"Havu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"T.","family":"Eirola","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2015,7,17]]},"reference":[{"key":"58_CR1","unstructured":"Baarman, K., Eirola, T., Havu, V.: Direct minimization of electronic structure calculations with Householder reflections (preprint). arXiv:1204.1204"},{"key":"58_CR2","doi-asserted-by":"crossref","first-page":"134109","DOI":"10.1063\/1.3574836","volume":"134","author":"K Baarman","year":"2011","unstructured":"Baarman, K., Eirola, T., Havu, V.: Robust acceleration of self consistent field calculations in density functional theory. J. Chem. Phys. 134, 134109 (2011)","journal-title":"J. Chem. Phys."},{"key":"58_CR3","doi-asserted-by":"crossref","first-page":"244104","DOI":"10.1063\/1.3603445","volume":"134","author":"K Baarman","year":"2011","unstructured":"Baarman, K., VandeVondele, J.: A comparison of accelerators for direct energy minimization in electronic structure calculations. J. Chem. Phys. 134, 244104 (2011)","journal-title":"J. Chem. Phys."},{"key":"58_CR4","doi-asserted-by":"crossref","first-page":"397","DOI":"10.1137\/060675435","volume":"30","author":"C Bekas","year":"2008","unstructured":"Bekas, C., Kokiopoulou, E., Saad, Y.: Computation of large invariant subspaces using polynomial filtered Lanczos iterations with applications in density functional theory. SIAM J. Matrix Anal. Appl. 30, 397 (2008)","journal-title":"SIAM J. Matrix Anal. Appl."},{"key":"58_CR5","doi-asserted-by":"crossref","first-page":"2175","DOI":"10.1016\/j.cpc.2009.06.022","volume":"180","author":"V Blum","year":"2009","unstructured":"Blum, V., Gehrke, R., Havu, P., Havu, V., Ren, X., Reuter, K., Scheffler, M.: Ab initio molecular simulations with numeric atom-centered orbitals. Comput. Phys. Commun. 180, 2175 (2009)","journal-title":"Comput. Phys. Commun."},{"key":"58_CR6","first-page":"244104","volume":"114","author":"E Canc\u00e8s","year":"2001","unstructured":"Canc\u00e8s, E.: Self-consistent field algorithms for Kohn\u2013Sham models with fractional occupation numbers. J. Chem. Phys. 114, 244104 (2001)","journal-title":"J. Chem. Phys."},{"key":"58_CR7","doi-asserted-by":"crossref","first-page":"303","DOI":"10.1137\/S0895479895290954","volume":"20","author":"A Edelman","year":"1998","unstructured":"Edelman, A., Arias, T.A., Smith, S.T.: The geometry of algorithms with orthogonality constraints. SIAM J. Matrix Anal. Appl. 20, 303 (1998)","journal-title":"SIAM J. Matrix Anal. Appl."},{"key":"58_CR8","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1002\/nla.617","volume":"16","author":"H Fang","year":"2009","unstructured":"Fang, H., Saad, Y.: Two classes of multisecant methods for nonlinear acceleration. Numer. Linear Algebra Appl. 16, 197 (2009)","journal-title":"Numer. Linear Algebra Appl."},{"key":"58_CR9","doi-asserted-by":"crossref","first-page":"241103","DOI":"10.1103\/PhysRevB.79.241103","volume":"79","author":"C Freysoldt","year":"2009","unstructured":"Freysoldt, C., Boeck, S., Neugebauer, J.: Direct minimization technique for metals in density functional theory. Phys. Rev. B 79, 241103 (2009)","journal-title":"Phys. Rev. B"},{"key":"58_CR10","doi-asserted-by":"crossref","first-page":"5480","DOI":"10.1103\/PhysRevB.28.5480","volume":"28","author":"C Fu","year":"1983","unstructured":"Fu, C., Ho, K.: First-principles calculation of the equilibrium ground-state properties of transition metals: applications to Nb and Mo. Phys. Rev. B 28, 5480 (1983)","journal-title":"Phys. Rev. B"},{"key":"58_CR11","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","volume":"6","author":"G Kresse","year":"1996","unstructured":"Kresse, G., Furthm\u00fcller, J.: Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15 (1996)","journal-title":"Comput. Mater. Sci."},{"key":"58_CR12","doi-asserted-by":"crossref","first-page":"075114","DOI":"10.1103\/PhysRevB.78.075114","volume":"78","author":"LD Marks","year":"2008","unstructured":"Marks, L.D., Luke, D.R.: Robust mixing for ab initio quantum mechanical calculations. Phys. Rev. B 78, 075114 (2008)","journal-title":"Phys. Rev. B"},{"key":"58_CR13","doi-asserted-by":"crossref","first-page":"1337","DOI":"10.1103\/PhysRevLett.79.1337","volume":"79","author":"N Marzari","year":"1997","unstructured":"Marzari, N., Vanderbilt, D., Payne, M.C.: Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators. Phys. Rev. Lett. 79, 1337 (1997)","journal-title":"Phys. Rev. Lett."},{"key":"58_CR14","doi-asserted-by":"crossref","first-page":"A1441","DOI":"10.1103\/PhysRev.137.A1441","volume":"137","author":"ND Mermin","year":"1965","unstructured":"Mermin, N.D.: Thermal properties of the inhomogeneous electron gas. Phys. Rev. 137, A1441 (1965)","journal-title":"Phys. Rev."},{"key":"58_CR15","doi-asserted-by":"crossref","first-page":"3616","DOI":"10.1103\/PhysRevB.40.3616","volume":"40","author":"M Methfessel","year":"1989","unstructured":"Methfessel, M., Paxton, A.T.: High precision sampling for Brillouin-zone integration in metals. Phys. Rev. B 40, 3616 (1989)","journal-title":"Phys. Rev. B"},{"key":"58_CR16","volume-title":"Numerical Optimization","author":"J Nocedal","year":"2006","unstructured":"Nocedal, J., Wright, S.J.: Numerical Optimization. Springer, Berlin (2006)"},{"key":"58_CR17","doi-asserted-by":"crossref","first-page":"393","DOI":"10.1016\/0009-2614(80)80396-4","volume":"73","author":"P Pulay","year":"1980","unstructured":"Pulay, P.: Convergence acceleration in iterative sequences: the case of SCF iteration. Chem. Phys. Lett. 73, 393 (1980)","journal-title":"Chem. Phys. Lett."},{"key":"58_CR18","doi-asserted-by":"crossref","first-page":"054107","DOI":"10.1063\/1.4817001","volume":"139","author":"A Ruiz-Serrano","year":"2013","unstructured":"Ruiz-Serrano, A., Skylaris, C.-K.: A variational method for density functional theory calculations on metallic systems with thousands of atoms. J. Chem. Phys. 139, 054107 (2013)","journal-title":"J. Chem. Phys."},{"key":"58_CR19","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1137\/060651653","volume":"52","author":"Y Saad","year":"2010","unstructured":"Saad, Y., Chelikowsky, J.R., Shontz, S.M.: Numerical methods for electronic structure calculations of materials. SIAM Rev. 52, 3 (2010)","journal-title":"SIAM Rev."},{"key":"58_CR20","doi-asserted-by":"crossref","first-page":"4365","DOI":"10.1063\/1.1543154","volume":"118","author":"J VandeVondele","year":"2003","unstructured":"VandeVondele, J., Hutter, J.: An efficient orbital transformation method for electronic structure calculations. J. Chem. Phys. 118, 4365 (2003)","journal-title":"J. Chem. Phys."},{"key":"58_CR21","doi-asserted-by":"crossref","first-page":"1713","DOI":"10.1080\/00268970110103642","volume":"100","author":"T Voorhis van","year":"2002","unstructured":"van Voorhis, T., Head-Gordon, M.: A geometric approach to direct minimization. Mol. Phys. 100, 1713 (2002)","journal-title":"Mol. Phys."},{"key":"58_CR22","doi-asserted-by":"crossref","first-page":"2102","DOI":"10.1103\/PhysRevB.57.2102","volume":"57","author":"F Wagner","year":"1998","unstructured":"Wagner, F., Laloyaux, T., Scheffler, M.: Errors in Hellmann-Feynman forces due to occupation-number broadening and how they can be corrected. Phys. Rev. B 57, 2102 (1998)","journal-title":"Phys. Rev. B"},{"key":"58_CR23","doi-asserted-by":"crossref","first-page":"066704","DOI":"10.1103\/PhysRevE.74.066704","volume":"74","author":"Y Zhou","year":"2006","unstructured":"Zhou, Y., Saad, Y., Tiago, M.L., Chelikowsky, J.R.: Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration. Phys. Rev. E 74, 066704 (2006)","journal-title":"Phys. Rev. E"}],"container-title":["Journal of Scientific Computing"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10915-015-0058-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10915-015-0058-8\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10915-015-0058-8","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,6,2]],"date-time":"2019-06-02T04:45:51Z","timestamp":1559450751000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10915-015-0058-8"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,7,17]]},"references-count":23,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2016,3]]}},"alternative-id":["58"],"URL":"https:\/\/doi.org\/10.1007\/s10915-015-0058-8","relation":{},"ISSN":["0885-7474","1573-7691"],"issn-type":[{"value":"0885-7474","type":"print"},{"value":"1573-7691","type":"electronic"}],"subject":[],"published":{"date-parts":[[2015,7,17]]}}}