Geometry optimization of solids using delocalized internal coordinates

References

Page 1

	Year	Citations
Density-functional exchange-energy approximation with correct asymptotic behavior Axel D. Becke Physical review. A, General physics Localized Excited StateEngineeringExchange EnergiesComputational ChemistryChemistry	1988	52.9K
Accurate and simple analytic representation of the electron-gas correlation energy John P. Perdew, Yue Wang Physical review. B, Condensed matter Correlation EnergyEngineeringMany-body Quantum PhysicComputational ChemistryMathematical Statistical Physic	1992	24.6K
An all-electron numerical method for solving the local density functional for polyatomic molecules B. Delley The Journal of Chemical Physics Numerical AnalysisEngineeringRitz Variation MethodComputational ChemistryChemistry	1990	10.3K
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives Péter Pulay, Géza Fogarasi, Frank Pang, Journal of the American Chemical Society EngineeringChemical AnalysisAltmetric Attention ScoreComputational ChemistryChemistry	1979	2.1K
Fast Calculation of Electrostatics in Crystals and Large Molecules B. Delley The Journal of Physical Chemistry Electrical EngineeringEngineeringPhysicsStatic PotentialNatural Sciences	1996	952
The generation and use of delocalized internal coordinates in geometry optimization Jon Baker, Alain Kessi, B. Delley The Journal of Chemical Physics Mathematical ProgrammingEngineeringGeometryGeometry GenerationComputer-aided Design	1996	385
Geometry optimization in redundant internal coordinates Péter Pulay, Géza Fogarasi The Journal of Chemical Physics Mathematical ProgrammingCombinatorial ChemistryGradient Geometry-optimization ProcedureEngineeringGeometry	1992	340
Bridging Hydroxyl Groups in Faujasite: Periodic vs Cluster Density Functional Calculations Jörg‐Rüdiger Hill, C. M. Freeman, B. Delley The Journal of Physical Chemistry A EngineeringComputational ChemistryChemistrySpectra-structure CorrelationPeriodic Calculations	1999	76
Methods for geometry optimization of large molecules. I. An O(N2) algorithm for solving systems of linear equations for the transformation of coordinates and forces Ödön Farkas, H. Bernhard Schlegel The Journal of Chemical Physics Numerical AnalysisSpectral TheoryEngineeringComputational ChemistryChemistry	1998	71
An efficient direct method for geometry optimization of large molecules in internal coordinates Béla Paizs, Géza Fogarasi, Péter Pulay The Journal of Chemical Physics EngineeringComputational ChemistryEfficient Direct MethodEnergy MinimizationMolecular Graphic	1998	53

Page 1