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Development of the deMon2k code

Auxiliary Density Functional Theory   

• A MinMax self-consistent-field approach for auxiliary density functional theory
  A.M. Köster, J.M. del Campo, F. Janetzko, B. Zuñiga-Gutierrez
  J. Chem. Phys. 130, 114106 (2009)
  
  
• Auxiliary density perturbation theory
  Flores-Moreno R., Köster A.M.
  J. Chem. Phys. 128, 134105 (2008)
  
  
• Calculation of exchange-correlation potentials with auxiliary function densities
  A.M. Köster, J.U. Reveles, J.M. del Campo
  J. Chem. Phys. 121, 3417-3424 (2004)
  
  

Basis Sets   

• DFT Optimized Basis Sets for Gradient Corrected Functionals: 3d Transition Metal Systems
  P. Calaminici, F. Janetzko, A.M. Köster, R. Mejia-Olvera, B. Zuñiga-Gutierrez
  J. Chem. Phys. 126, 044108 (2007)
  
  

Cyclic Cluster   

• Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods
  Janetzko F., Köster A.M., Salahub D.R.
  J. Chem. Phys. 128, 024102 (2008)
  
  

Geometry Optimization   

• Equivalent delocalized internal coordinates
  J.U. Reveles, S.N. Khanna, A.M. Köster
  Journal of Molecular Structure: THEOCHEM 762, 171-178 (2006)
  
  
• Geometry optimization in density functional methods
  J.U. Reveles, A.M. Köster
  J. Comput. Chem. 25, 1109-1116 (2004)
  
  

Molecular Graphs   

• Molecular Graphs of Li_n Clusters (n=2-6) from the Density and the Molecular Electrostatic Potential
  P. Calaminici, V.D. Domínguez-Soria, G. Geudtner, A.M. Köster
  Journal of Computational Methods in Sciences and Engineering 7, 383 (2007)
  
  

Molecular Integrals   

• Hermite Gaussian auxiliary functions for the variational fitting of the Coulomb potential in density functional methods
  A.M. Köster
  J. Chem. Phys. 118, 9943-9951 (2003)
  
  
• Efficient recursive computation of molecular integrals for density functional methods
  A.M. Köster
  J. Chem. Phys. 104, 4114-4124 (1996)
  
  

Numerical Integration   

• Half-Numerical Evaluation of Pseudo-Potential Integrals
  R. Flores-Moreno, R.J. Alvarez-Mendez, A.Vela, A.M. Köster
  J. Comput. Chem. 27, 1009 (2006)
  
  
• Efficient and Reliable Numerical Integration of Exchange-Correlation Energies and Potentials
  A.M. Köster, R. Flores-Moreno, J.U. Reveles
  J. Chem. Phys. 121, 681 (2004)
  
  
• An Adaptive Numerical Integrator for Molecular Integrals
  M. Krack, A.M. Köster
  J. Chem. Phys. 108, 3226 (1998)
  
  

Parallelization   

• Parallelization of the deMon2k Code
  G. Geudtner, F. Janetzko, A.M. Köster, A. Vela, P. Calaminici
  J. Comput. Chem. 27, 483-490 (2006)
  
  
• Parallelization of three-center electron repulsion integrals
  P. Calaminici, V.D. Domínguez-Soria, G. Geudtner, E. Hernández-Marín, A.M. Köster
  Theor. Chem. Acc. 115, 221-226 (2005)
  
  

σ and π Energy Separation   

• Separation of σ and π Energies
  A.M. Köster, P. Calaminici, G. Geudtner, Z. Gómez-Sandoval
  J. Phys. Chem. A 109, 1257 (2005)
  
  
• First principle σ-π energy separation
  G. Geudtner, Z. Gómez-Sandoval, F. Janetzko, P. Calaminici
  Theor. Chem. Acc. 114, 137 (2005),  Theor. Chem. Acc. 115, 73 (2006) (Erratum)
  
  

Transition State Search   

• A hierarchical transition state search algorithm
  J.M. del Campo, A.M. Köster
  J. Chem. Phys. 129, 024107 (2008)