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MethodsPrograms.bib
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MethodsPrograms.bib
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journaltitle = {Modelling and Simulation in Materials Science and Engineering},
date = {2010},
pages = {15012-15012},
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@article{RungeDensityFunctionalTheoryTimeDependent1984,
title = {Density-{{Functional Theory}} for {{Time}}-{{Dependent Systems}}},
volume = {52},
url = {http://link.aps.org/doi/10.1103/PhysRevLett.52.997},
doi = {10.1103/PhysRevLett.52.997},
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journaltitle = {Physical Review Letters},
date = {1984-03},
pages = {997-1000},
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file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/5ET67GMH/Runge, Gross - 1984 - Density-Functional Theory for Time-Dependent Systems.pdf;/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/V3UJJIUQ/Runge, Gross - 1984 - Density-Functional Theory for Time-Dependent Systems.pdf}
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booktitle = {Reviews in {{Computational Chemistry}}},
publisher = {{John Wiley \& Sons, Inc.}},
date = {2009},
pages = {91-165},
author = {Elliott, Peter and Burke, Kieron},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/WQCGJNJA/Elliott, Burke - 2009 - Excited states from time-dependent density functional theory.pdf;/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/Z33V8K89/Elliott, Burke - 2009 - Excited states from time-dependent density functional theory.pdf},
doi = {10.1002/9780470399545.ch3}
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title = {Efficient Evaluation of Three-Center Two-Electron Integrals over {{Gaussian}} Functions},
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date = {2004},
pages = {5119-5121},
keywords = {\#nosource},
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title = {Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set},
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date = {1996-07},
pages = {15-50},
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title = {{{RI}}-{{MP2}}: Optimized Auxiliary Basis Sets and Demonstration of Efficiency},
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date = {1998-09},
pages = {143-152},
keywords = {\#nosource},
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@article{Momma_VESTAthreedimensionalvisualization_2011,
title = {{{VESTA}} 3 for Three-Dimensional Visualization of Crystal, Volumetric and Morphology Data},
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url = {http://dx.doi.org/10.1107/S0021889811038970},
doi = {10.1107/S0021889811038970},
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journaltitle = {Journal of Applied Crystallography},
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title = {Gaussian 09 {{Revision C}}.01, {{Gaussian Inc}}. {{Wallingford CT}} 2009},
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title = {Nuclear Second Analytical Derivative Calculations Using Auxiliary Basis Set Expansion},
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title = {Generalized {{Gradient Approximation Made Simple}}},
volume = {77},
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}
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volume = {132},
url = {http://dx.doi.org/10.1063/1.3382344},
doi = {10.1063/1.3382344},
number = {15},
journaltitle = {The Journal of Chemical Physics},
date = {2010-04},
pages = {154104-154104},
keywords = {\#nosource},
author = {Grimme, Stefan and Antony, Jens and Ehrlich, Stephan and Krieg, Helge}
}
@article{Kresse_ultrasoftpseudopotentialsprojector_1999,
title = {From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method},
volume = {59},
url = {http://dx.doi.org/10.1103/PhysRevB.59.1758},
doi = {10.1103/PhysRevB.59.1758},
number = {3},
journaltitle = {Physical Review B},
date = {1999-01},
pages = {1758-1775},
keywords = {\#nosource},
author = {Kresse, G and Joubert, D.}
}
@article{Hattig_Distributedmemoryparallel_2006,
title = {Distributed Memory Parallel Implementation of Energies and Gradients for Second-Order {{M}}\textbackslash{}oller-{{Plesset}} Perturbation Theory with the Resolution-of-the-Identity Approximation},
volume = {8},
url = {http://dx.doi.org/10.1039/b515355g},
doi = {10.1039/b515355g},
number = {10},
journaltitle = {Physical Chemistry Chemical Physics},
date = {2006},
pages = {1159-1159},
keywords = {\#nosource},
author = {Hättig, Christof and Hellweg, Arnim and Köhn, Andreas}
}
@article{Kresse_initiomoleculardynamicssimulation_1994,
title = {Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium},
volume = {49},
url = {http://dx.doi.org/10.1103/PhysRevB.49.14251},
doi = {10.1103/PhysRevB.49.14251},
number = {20},
journaltitle = {Physical Review B},
date = {1994-05},
pages = {14251-14269},
keywords = {\#nosource},
author = {Kresse, G and Hafner, J}
}
@article{Becke_Densityfunctionalexchangeenergyapproximation_1988,
title = {Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior},
volume = {38},
journaltitle = {Physical Review A},
date = {1988},
pages = {3098-3100},
keywords = {\#nosource},
author = {Becke, A D}
}
@article{teVeldeChemistryADF2001,
title = {Chemistry with {{ADF}}},
volume = {22},
url = {http://dx.doi.org/10.1002/jcc.1056},
doi = {10.1002/jcc.1056},
number = {9},
journaltitle = {Journal of Computational Chemistry},
date = {2001-07},
pages = {931-967},
keywords = {ADF program,chemical bond,density functional theory,materials science,reactivity},
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editor = {Prigogine, I.},
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langid = {english},
location = {{Cambridge, Mass}},
title = {Introduction to {{Algorithms}}, 3rd {{Edition}}},
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pagetotal = {1312},
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issn = {0033-569X},
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pages = {431-441},
keywords = {\#nosource},
author = {Marquardt, Donald W.}
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eprint = {1909768},
title = {Maximization by {{Quadratic Hill}}-{{Climbing}}},
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issn = {0012-9682},
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title = {Second Derivative Methods},
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booktitle = {Numerical Methods for Unconstrained Optimization},
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date = {1972},
keywords = {\#nosource},
author = {Murray, W. A..},
editor = {Murray, W. A.}
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title = {An Algorithm for Minimization Using Exact Second Derivatives},
number = {TP515},
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author = {Hebden, M. D.},
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@book{Fiacco_NonlinearProgramming_1990,
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title = {Nonlinear {{Programming}}},
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publisher = {{Society for Industrial and Applied Mathematics}},
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date = {1990},
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@article{Broyden_QuasiNewtonMethodstheir_1967,
eprinttype = {jstor},
eprint = {2003239},
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issn = {0025-5718},
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number = {99},
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date = {1967},
pages = {368-381},
keywords = {\#nosource},
author = {Broyden, C. G.}
}
@article{Davidon_VarianceAlgorithmMinimization_1968,
langid = {english},
title = {Variance {{Algorithm}} for {{Minimization}}},
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issn = {0010-4620},
url = {https://academic.oup.com/comjnl/article/10/4/406/464060},
doi = {10/bjjtxd},
number = {4},
journaltitle = {The Computer Journal},
shortjournal = {Comput J},
urldate = {2018-05-31},
date = {1968-02-01},
pages = {406-410},
author = {Davidon, William C.},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/NDFELTDY/Davidon - 1968 - Variance Algorithm for Minimization.pdf;/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/CFCL7EYE/464060.html}
}
@article{Davidon_VariableMetricMethod_1991,
title = {Variable {{Metric Method}} for {{Minimization}}},
volume = {1},
issn = {1052-6234},
url = {https://epubs.siam.org/doi/abs/10.1137/0801001},
doi = {10/cjnhbp},
number = {1},
journaltitle = {SIAM Journal on Optimization},
shortjournal = {SIAM J. Optim.},
urldate = {2018-06-01},
date = {1991-02-01},
pages = {1-17},
author = {Davidon, W.},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/VYYH8S8U/0801001.html}
}
@article{Fletcher_RapidlyConvergentDescent_1963,
langid = {english},
title = {A {{Rapidly Convergent Descent Method}} for {{Minimization}}},
volume = {6},
issn = {0010-4620},
url = {https://academic.oup.com/comjnl/article/6/2/163/364776},
doi = {10/gdj6rw},
number = {2},
journaltitle = {The Computer Journal},
shortjournal = {Comput J},
urldate = {2018-06-01},
date = {1963-08-01},
pages = {163-168},
author = {Fletcher, R. and Powell, M. J. D.},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/6I3AG7DG/Fletcher and Powell - 1963 - A Rapidly Convergent Descent Method for Minimizati.pdf;/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/N5YJYFTQ/364776.html}
}
@article{Broyden_ConvergenceClassDoublerank_1970,
langid = {english},
title = {The {{Convergence}} of a {{Class}} of {{Double}}-Rank {{Minimization Algorithms}} 1. {{General Considerations}}},
volume = {6},
issn = {0272-4960},
url = {https://academic.oup.com/imamat/article/6/1/76/746016},
doi = {10/dn7bh5},
number = {1},
journaltitle = {IMA Journal of Applied Mathematics},
shortjournal = {IMA J Appl Math},
urldate = {2018-06-01},
date = {1970-03-01},
pages = {76-90},
author = {Broyden, C. G.},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/BPLHIHFP/Broyden - 1970 - The Convergence of a Class of Double-rank Minimiza.pdf;/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/BC8LGA57/746016.html}
}
@article{Broyden_ConvergenceClassDoublerank_1970a,
langid = {english},
title = {The {{Convergence}} of a {{Class}} of {{Double}}-Rank {{Minimization Algorithms2}}. {{The New Algorithm}}},
volume = {6},
issn = {0272-4960},
url = {https://academic.oup.com/imamat/article/6/3/222/654010},
doi = {10/d7j7nj},
number = {3},
journaltitle = {IMA Journal of Applied Mathematics},
shortjournal = {IMA J Appl Math},
urldate = {2018-06-01},
date = {1970-09-01},
pages = {222-231},
author = {Broyden, C. G.},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/YFX6WE6J/Broyden - 1970 - The Convergence of a Class of Double-rank Minimiza.pdf;/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/99U5CY3G/654010.html}
}
@article{Fletcher_newapproachvariable_1970,
langid = {english},
title = {A New Approach to Variable Metric Algorithms},
volume = {13},
issn = {0010-4620},
url = {https://academic.oup.com/comjnl/article/13/3/317/345520},
doi = {10/d3pjvz},
number = {3},
journaltitle = {The Computer Journal},
shortjournal = {Comput J},
urldate = {2018-06-01},
date = {1970-01-01},
pages = {317-322},
author = {Fletcher, R.},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/48WVRCXP/Fletcher - 1970 - A new approach to variable metric algorithms.pdf;/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/SDHCTEQ7/345520.html}
}
@article{Goldfarb_familyvariablemetricmethods_1970,
langid = {american},
title = {A Family of Variable-Metric Methods Derived by Variational Means},
volume = {24},
issn = {0025-5718, 1088-6842},
url = {http://www.ams.org/home/page/},
doi = {10/dmx2tj},
number = {109},
journaltitle = {Mathematics of Computation},
shortjournal = {Math. Comp.},
urldate = {2018-06-01},
date = {1970},
pages = {23-26},
keywords = {Davidon method,rank-one formulas,Unconstrained optimization,variable-metric,variational methods},
author = {Goldfarb, Donald},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/9APB56SR/Goldfarb - 1970 - A family of variable-metric methods derived by var.pdf;/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/M668USN7/S0025-5718-1970-0258249-6.html}
}
@article{Shanno_ConditioningquasiNewtonmethods_1970,
langid = {american},
title = {Conditioning of Quasi-{{Newton}} Methods for Function Minimization},
volume = {24},
issn = {0025-5718, 1088-6842},
url = {http://www.ams.org/home/page/},
doi = {10/djcp3t},
number = {111},
journaltitle = {Mathematics of Computation},
shortjournal = {Math. Comp.},
urldate = {2018-06-01},
date = {1970},
pages = {647-656},
keywords = {conditioning of search methods,Function minimization,gradient search,Hessian matrix,inverse approximations,quasi-Newton methods,stability of search methods,steepest-descent methods,variable metric methods},
author = {Shanno, D. F.},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/ZMFG6L34/Shanno - 1970 - Conditioning of quasi-Newton methods for function .pdf;/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/GDI2BGPE/S0025-5718-1970-0274029-X.html}
}
@article{PULAY_CONVERGENCEACCELERATIONITERATWE_1980,
langid = {english},
title = {{{CONVERGENCE ACCELERATION OF ITERATWE SEQUENCES}}. {{THE CASE OF SCF ITERATION}}},
volume = {73},
doi = {10/br4z3w},
number = {2},
journaltitle = {. number},
date = {1980},
pages = {6},
author = {PULAY, Peter},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/HP7I6JI8/PULAY - 1980 - CONVERGENCE ACCELERATION OF ITERATWE SEQUENCES. TH.pdf}
}
@article{Fletcher_Functionminimizationconjugate_1964,
langid = {english},
title = {Function Minimization by Conjugate Gradients},
volume = {7},
issn = {0010-4620},
url = {https://academic.oup.com/comjnl/article/7/2/149/335311},
doi = {10/b5g56v},
number = {2},
journaltitle = {The Computer Journal},
shortjournal = {Comput J},
urldate = {2018-06-04},
date = {1964-01-01},
pages = {149-154},
author = {Fletcher, R. and Reeves, C. M.},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/FHUW3DGE/Fletcher and Reeves - 1964 - Function minimization by conjugate gradients.pdf;/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/2IHJVFZ8/335311.html}
}
@article{Schrodinger_QuantisierungalsEigenwertproblem_1926,
langid = {english},
title = {Quantisierung Als {{Eigenwertproblem}}},
volume = {384},
issn = {1521-3889},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/andp.19263840404},
doi = {10/fpcg9z},
number = {4},
journaltitle = {Annalen der Physik},
urldate = {2018-08-02},
date = {1926-01-01},
pages = {361-376},
author = {Schrödinger, E.},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/KGYCEYQE/Schrödinger - 1926 - Quantisierung als Eigenwertproblem.pdf;/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/R96ZET5D/andp.html}
}
@article{Planck_UeberGesetzEnergieverteilung_1901,
langid = {english},
title = {Ueber Das {{Gesetz}} Der {{Energieverteilung}} Im {{Normalspectrum}}},
volume = {309},
issn = {1521-3889},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/andp.19013090310},
doi = {10/cwmv9t},
number = {3},
journaltitle = {Annalen der Physik},
urldate = {2018-08-02},
date = {1901-01-01},
pages = {553-563},
author = {Planck, Max},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/SPF7M69C/Planck - 1901 - Ueber das Gesetz der Energieverteilung im Normalsp.pdf;/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/RBA6CWW6/andp.html}
}
@article{Broglie_RecherchestheorieQuanta_1925,
langid = {french},
title = {Recherches sur la théorie des Quanta},
volume = {10},
issn = {0003-4169, 1286-4838},
url = {https://www.annphys.org/articles/anphys/abs/1925/03/anphys19251003p22/anphys19251003p22.html},
doi = {10/gdwssm},
number = {3},
journaltitle = {Annales de Physique},
shortjournal = {Ann. Phys.},
urldate = {2018-08-02},
date = {1925},
pages = {22-128},
author = {{L. De Broglie}},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/F747XCNQ/anphys19251003p22.html}
}
@article{Born_ZurQuantenmechanikStossvorgaenge_1926,
langid = {german},
title = {Zur Quantenmechanik der Stoßvorgänge},
volume = {37},
issn = {0044-3328},
url = {https://link.springer.com/article/10.1007/BF01397477},
doi = {10/fq5wd4},
number = {12},
journaltitle = {Zeitschrift für Physik},
shortjournal = {Z. Physik},
urldate = {2018-08-02},
date = {1926-12-01},
pages = {863-867},
author = {Born, Max},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/AZK6EJMJ/BF01397477.html}
}
@article{Born_AdiabatenprinzipQuantenmechanik_1927,
langid = {german},
title = {Das Adiabatenprinzip in der Quantenmechanik},
volume = {40},
issn = {0044-3328},
url = {https://link.springer.com/article/10.1007/BF01400360},
doi = {10/c3wkr5},
number = {3-4},
journaltitle = {Zeitschrift für Physik},
shortjournal = {Z. Physik},
urldate = {2018-08-02},
date = {1927-03-01},
pages = {167-192},
author = {Born, Max},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/ZKUYY89Z/BF01400360.html}
}
@article{Born_ZurQuantentheorieMolekeln_1927,
langid = {english},
title = {Zur {{Quantentheorie}} Der {{Molekeln}}},
volume = {389},
issn = {1521-3889},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/andp.19273892002},
doi = {10/cz5gz6},
number = {20},
journaltitle = {Annalen der Physik},
urldate = {2018-08-02},
date = {1927-01-01},
pages = {457-484},
author = {Born, M. and Oppenheimer, R.},
file = {/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/H9DZPJUD/Born and Oppenheimer - 1927 - Zur Quantentheorie der Molekeln.pdf;/home/trombach/.zotero/zotero/yhjnkvs7.default/zotero/storage/JG5MSGY7/andp.html}
}
@article{Peng_Usingredundantinternal_1996,
langid = {english},
title = {Using Redundant Internal Coordinates to Optimize Equilibrium Geometries and Transition States},
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