Literature DB >> 23907488

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.

J C Sancho-García1, C Adamo.   

Abstract

We review why and how double-hybrid density functionals have become new leading actors in the field of computational chemistry, thanks to the combination of an unprecedented accuracy together with large robustness and reliability. Similar to their predecessors, the widely employed hybrid density functionals, they are rooted in the Adiabatic Connection Method from which they emerge in a natural way. We present recent achievements concerning applications to chemical systems of the most interest, and current extensions to deal with challenging issues such as non-covalent interactions and excitation energies. These promising methods, despite a slightly higher computational cost than other typical density-based models, are called to play a key role in the near future and can thus pave the way towards new discoveries or advances.

Year:  2013        PMID: 23907488     DOI: 10.1039/c3cp50907a

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  9 in total

1.  Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges.

Authors:  Ivan Carnimeo; Chiara Cappelli; Vincenzo Barone
Journal:  J Comput Chem       Date:  2015-09-24       Impact factor: 3.376

2.  Ultraslow isomerization in photoexcited gas-phase carbon cluster [Formula: see text].

Authors:  K Saha; V Chandrasekaran; O Heber; M A Iron; M L Rappaport; D Zajfman
Journal:  Nat Commun       Date:  2018-03-02       Impact factor: 14.919

3.  State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System.

Authors:  Jacopo Lupi; Cristina Puzzarini; Carlo Cavallotti; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2020-07-15       Impact factor: 6.006

4.  A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States.

Authors:  Dávid Mester; Mihály Kállay
Journal:  J Chem Theory Comput       Date:  2021-01-05       Impact factor: 6.006

5.  Accurate Spectral Properties within Double-Hybrid Density Functional Theory: A Spin-Scaled Range-Separated Second-Order Algebraic-Diagrammatic Construction-Based Approach.

Authors:  Dávid Mester; Mihály Kállay
Journal:  J Chem Theory Comput       Date:  2022-01-13       Impact factor: 6.006

6.  Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons.

Authors:  Hanwei Li; Eric Brémond; Juan Carlos Sancho-García; Carlo Adamo
Journal:  RSC Adv       Date:  2021-07-29       Impact factor: 3.361

7.  Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals.

Authors:  Georgia Prokopiou; Michal Hartstein; Niranjan Govind; Leeor Kronik
Journal:  J Chem Theory Comput       Date:  2022-04-02       Impact factor: 6.006

8.  Canonical and DLPNO-Based Composite Wavefunction Methods Parametrized against Large and Chemically Diverse Training Sets. 2: Correlation-Consistent Basis Sets, Core-Valence Correlation, and F12 Alternatives.

Authors:  Emmanouil Semidalas; Jan M L Martin
Journal:  J Chem Theory Comput       Date:  2020-11-17       Impact factor: 6.006

9.  Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4.

Authors:  Golokesh Santra; Nitai Sylvetsky; Jan M L Martin
Journal:  J Phys Chem A       Date:  2019-06-12       Impact factor: 2.944

  9 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.