scholarly journals Quantum mechanical sum rules for two model systems

2008 ◽  
Vol 76 (9) ◽  
pp. 798-806 ◽  
Author(s):  
M. Belloni ◽  
R. W. Robinett
Keyword(s):  
Sum Rules ◽  
Model Systems ◽  
Quantum Mechanical

Energy and Regge residues in quantum-mechanical ‘‘QCD’’ sum rules

1986 ◽  
Vol 33 (11) ◽  
pp. 3441-3448
Author(s):  
Bernice Durand ◽  
Loyal Durand
Keyword(s):  
Sum Rules ◽  
Quantum Mechanical ◽  
Qcd Sum Rules

scholarly journals Parton-hadron duality in QCD sum rules: Quantum-mechanical examples

1998 ◽  
Vol 57 (5) ◽  
pp. 2676-2690 ◽  
Author(s):  
B. Blok ◽  
M. Lublinsky
Keyword(s):  
Sum Rules ◽  
Quantum Mechanical ◽  
Qcd Sum Rules ◽  
Hadron Duality

Porphyrin Metalation at MgO Surfaces: A Spectroscopic and Quantum Mechanical Study on Complementary Model Systems

2015 ◽  
Vol 22 (5) ◽  
pp. 1744-1749 ◽  
Author(s):  
Johannes Schneider ◽  
Matthias Franke ◽  
Martin Gurrath ◽  
Michael Röckert ◽  
Thomas Berger ◽  
...  
Keyword(s):  
Model Systems ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Assessment of the Performance of DFT Functionals in the Fulfillment of Off-Diagonal Hypervirial Relationships

2021 ◽  
Author(s):  
Francesco Ferdinando Summa ◽  
Guglielmo Monaco ◽  
Paolo Lazzeretti ◽  
Riccardo Zanasi
Keyword(s):  
Excited State ◽  
State Transition ◽  
Sum Rules ◽  
Quantum Mechanical ◽  
Current Conservation ◽  
Transition Energies ◽  
Electronic Excited State ◽  
Charge Current ◽  
External Reference

Off-diagonal hypervirial relationships, combined with quantum mechanical sum rules of charge-current conservation, offer a way for testing electronic excited-state transition energies and moments, which does not need any external reference....

Benchmark of electronic structure methods for protein–ligand interactions based on high-level reference data

2015 ◽  
Vol 14 (01) ◽  
pp. 1540001 ◽  
Author(s):  
Nusret Duygu Yilmazer ◽  
Pascal Heitel ◽  
Tobias Schwabe ◽  
Martin Korth
Keyword(s):  
Density Functional ◽  
Difficult Problem ◽  
Model Systems ◽  
Quantum Mechanical ◽  
Test Cases ◽  
Functional Theory ◽  
Protein Ligand Interactions ◽  
Mechanical Methods ◽  
Ligand Interactions ◽  
High Level

The accurate prediction of the strength of protein–ligand interactions is a very difficult problem despite impressive advances in the field of biomolecular modeling. There are good reasons to believe that quantum mechanical methods can help with this task, but the application of such methods in the context of scoring is still in its infancy. Here we benchmark several wave function theory (WFT), density functional theory (DFT) and semiempirical quantum mechanical (SQM) approaches against high-level theoretical references for realistic test cases. Based on our findings for systematically generated model systems of real protein/ligand complexes from the PDB-bind database, we can recommend SCS-MP2 and B2-PLYP-D3 as reference methods, TPSS-D3+Dabc/def-TZVPP as the best DFT approach and PM6-DH+ as a fast and accurate alternative to full ab initio treatments.

A note on quantum-mechanical sum rules

1969 ◽  
Vol 29 (11) ◽  
pp. 693-694 ◽  
Author(s):  
R.J. Swenson
Keyword(s):  
Sum Rules ◽  
Quantum Mechanical

scholarly journals New identities from quantum-mechanical sum rules of parity-related potentials

2010 ◽  
Vol 43 (23) ◽  
pp. 235202 ◽  
Author(s):  
O A Ayorinde ◽  
K Chisholm ◽  
M Belloni ◽  
R W Robinett
Keyword(s):  
Sum Rules ◽  
Quantum Mechanical ◽  
Related Potentials
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