Electron Correlation at the MgF2(110) Surface: A Comparison of Incremental and Local Correlation Methods

2014 ◽  
Vol 11 (1) ◽  
pp. 252-259 ◽  
Author(s):  
Lukas Hammerschmidt ◽  
Lorenzo Maschio ◽  
Carsten Müller ◽  
Beate Paulus
Keyword(s):  
Electron Correlation ◽  
Local Correlation ◽  
Correlation Methods ◽  
Local Correlation Methods

NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach

2000 ◽  
Vol 2 (10) ◽  
pp. 2083-2090 ◽  
Author(s):  
Jürgen Gauss ◽  
Hans-Joachim Werner
Keyword(s):  
Chemical Shift ◽  
Local Correlation ◽  
Nmr Chemical Shift ◽  
Correlation Methods ◽  
Local Correlation Methods ◽  
Chemical Shift Calculations

Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals

2008 ◽  
Vol 106 (19) ◽  
pp. 2309-2324 ◽  
Author(s):  
Keith V. Lawler ◽  
John A. Parkhill ◽  
Martin Head-Gordon
Keyword(s):  
Penalty Functions ◽  
Coupled Cluster ◽  
Local Correlation ◽  
Correlation Methods ◽  
Local Correlation Methods

Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

2006 ◽  
Vol 116 (4-5) ◽  
pp. 726-733 ◽  
Author(s):  
Silvia Casassa ◽  
Claudio M. Zicovich-Wilson ◽  
Cesare Pisani
Keyword(s):  
Local Correlation ◽  
Wannier Functions ◽  
Correlation Methods ◽  
Local Correlation Methods

Study of Specific Ion–Amino Acid Interactions through the Use of Local Correlation Methods

2012 ◽  
Vol 116 (22) ◽  
pp. 5464-5471 ◽  
Author(s):  
João C. A. Oliveira ◽  
Jonas Feldt ◽  
Nuno Galamba ◽  
Ricardo A. Mata
Keyword(s):  
Amino Acid ◽  
Local Correlation ◽  
Correlation Methods ◽  
Local Correlation Methods

Speeding up local correlation methods

2014 ◽  
Vol 141 (24) ◽  
pp. 244101 ◽  
Author(s):  
Daniel Kats
Keyword(s):  
Local Correlation ◽  
Correlation Methods ◽  
Local Correlation Methods

Study of ligand effects in aurophilic interactions using local correlation methods

2013 ◽  
Vol 15 (41) ◽  
pp. 18115 ◽  
Author(s):  
Milica Andrejić ◽  
Ricardo A. Mata
Keyword(s):  
Local Correlation ◽  
Ligand Effects ◽  
Correlation Methods ◽  
Local Correlation Methods ◽  
Aurophilic Interactions

Explicitly correlated orbital optimized contracted pair correlation methods: Foundations and applications

2018 ◽  
Vol 17 (04) ◽  
pp. 1850024
Author(s):  
Christian Lasar ◽  
Thorsten Klüner
Keyword(s):  
Atomic Orbital ◽  
Pair Correlation ◽  
Basis Set ◽  
Local Correlation ◽  
Computational Costs ◽  
Correlation Methods ◽  
Explicitly Correlated ◽  
Contraction Scheme ◽  
Local Correlation Methods ◽  
Explicit Correlation

Pair correlation methods are able to achieve highly accurate solutions for chemical problems. Unfortunately, their applicability is generally restricted to medium-sized molecules due to storage requirements and computational costs. These restrictions can be partly overcome by local correlation methods. These methods use physical and mathematical criteria to decide which interactions are of such a long range that they do not have to be computed and saved. In our new ansatz, we define an alternative way towards local correlation. The range of interactions is strictly bound to the decay of integrals over Gaussian type geminals in the atomic orbital basis. The number of variables is reduced by orders of magnitude applying an efficient contraction scheme, leading to a naturally local representation of correlation effects. This scheme is extended by orbital optimization to describe multi-reference problems and explicit correlation to improve the basis set convergence.

On the use of the Laplace transform in local correlation methods

2008 ◽  
Vol 10 (23) ◽  
pp. 3430 ◽  
Author(s):  
Danylo Kats ◽  
Denis Usvyat ◽  
Martin Schütz
Keyword(s):  
Laplace Transform ◽  
Local Correlation ◽  
Correlation Methods ◽  
The Laplace Transform ◽  
Local Correlation Methods
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