articleTop 1% cited
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
Chemical Physics · 2008 · Vol. 356(1-3) · pp. 98–109
Frank Neese✉(University of Bonn)Frank Wennmohs(University of Bonn)Andreas Hansen(University of Bonn)Ute Becker(Max Planck Society)
Advanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesMagnetism in coordination complexesHartree–Fock methodChemistryRealization (probability)Basis setBasis (linear algebra)CoulombScalingHybrid functionalLinear scaleQuantum mechanics
Funding
- Max-Planck-Gesellschaft
- Rheinische Friedrich-Wilhelms-Universität Bonn
Citations
2,888
FWCI
17.11
field-weighted impact
References
88
Percentile
100%
vs. same field & year
Citations per year
Cited by
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and<i>GW</i>with numeric atom-centered orbital basis functions
New Journal of Physics · 2012 · 711 citations
Automatic Generation of Auxiliary Basis Sets
Journal of Chemical Theory and Computation · 2016 · 676 citations
Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
The Journal of Organic Chemistry · 2012 · 565 citations
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
Journal of Chemical Theory and Computation · 2010 · 582 citations
The ORCA quantum chemistry program package
The Journal of Chemical Physics · 2020 · 4,733 citations
References
General methods for geometry and wave function optimization
The Journal of Physical Chemistry · 1992 · 2,564 citations
Use of approximate integrals in ab initio theory. An application in MP2 energy calculations
Chemical Physics Letters · 1993 · 1,304 citations
A new mixing of Hartree–Fock and local density-functional theories
The Journal of Chemical Physics · 1993 · 16,288 citations
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
Physical Chemistry Chemical Physics · 2005 · 28,884 citations
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects
Physical Chemistry Chemical Physics · 2006 · 603 citations
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
Physical Chemistry Chemical Physics · 2002 · 1,432 citations
Integral approximations for LCAO-SCF calculations
Chemical Physics Letters · 1993 · 1,718 citations
Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure
Chemical Physics · 1973 · 3,162 citations
Citation Network
How this paper connects to the literature. Drag to explore, click any node to open that paper.