Adiabatic connection methods

Adamo, C., Barone, V., 1998a, Implementation and Validation of the Lacks-Gordon Exchange Functional in Conventional Density Functional and Adiabatic Connection Methods , J. Comput. Chem., 19, 418. 

Adamo, C., di Matteo, A., Barone, V., 1999, From Classical Density Functionals to Adiabatic Connection Methods. The State of the Art , Adv. Quantum Chem., 36, 45. 

Burke, K., Emzerhof, M., Perdew, J. P., 1997, The Adiabatic Connection Method A Non-Empirical Hybrid , Chem. Phys. Lett., 265, 115. 

Andzelm, J. W., D. T. Nguyen, R. Eggenberger, D. R. Salahub, and A. T. Hagler. 1995. Applications of the Adiabatic Connection Method to Conformational Equilibria and Reactions Involving Formic Acid. Computers and Chemistry 19, 145. 

This analysis forms tire basis of tire so-called adiabatic connection method (ACM), because it connects between tire non-interacting and fully interacting states. 

Adamo, C. and Barone, V. 1998. Exchange Functionals with Improved Long-range Behavior and Adiabatic Connection Methods Without Adjustable Parameters The zwPW and zwPWlPW Models , J. Chem. Phys., 108, 664. 

Adamo C. Barone V. Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters the mPW and mPW 1PW models. J. Chem. Phys. 1998, 108, 664—675. 

The quantity 2Ec(2)[n] is particularly important because it is the initial slope in the adiabatic connection method (coupling-constant formula) for Ec[n] [10,14-18]. In fact, quite good use of the evaluation of 2Ec(2)[n] has recently been made by Ernzerhof [19] and by Perdew, Burke, and Ernzerhof [20-23] in their modeling of... 

A Quantum Monte Carlo Approach to the Adiabatic Connection Method... 

The results from the nonlocal and hybrid DFT calculations show trends similar to those observed for the MO calculations. The computed geometries are very similar to each other the calculated bond lengths for the breaking bond range from 2.14 A, calculated by the hybrid adiabatic connection method (ACM) [24], to 2.16 A, calculated by the nonlocal BLYP [25, 26] functional. A comparison of the results from the nonlocal Becke-Perdew [27] calculations using DZVP and a TZVP basis sets shows that the geometries are influenced to a very small extent by basis set effects [12]. The activation energies calculated by the different nonlocal methods are too low by 1-3 kcal/mol, whereas the hybrid DFT methods overestimate Ea by approximately the same amount. Both the nonlocal and the hybrid DFT methods tend to overestimate the heat of reaction by up to 7 kcal/mol, calculated by the ACM/6-31G method. 

A fourth form of gradient correction has recently been proposed by Becke [107], based the adiabatic connection method (ACM). It uses a linear combination of the HF, LDA and B88 exchange contributions, together with the... 

Geometry errors for 108 molecules were reported by Scheiner et al. [55], comparing several ab initio and DFT methods. They found that Becke s original three-parameter function (which they denote ACM, for adiabatic connection method B3LYP was developed as a modification of this [49]), with a 6-31G -type and with the 6-3IG ... 

From Classical Density Functionals to Adiabatic Connection Methods. The State of the Art. 

Furthermore, recent work has shown that the approaches rooted in the adiabatic connection method (ACM), in which a fraction of HF exchange is mixed together with DF exchange, provide even better results [47-59]. Some questions are open about the empirical parameters which rule the ratio between HF and DF... 

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