Tag: Counterpoise Correction

Psi-k Highlight of the Week

Our article “Simplified DFT methods for consistent structures and energies of large systems” has appeared as Psi-k Scientific Highlight of the month. While many-body electronic structure methods become affordable for single-point energies, we see DFT as an irreplaceable tool for

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Simplified Density Functional Approximations

Our review on Simplified DFT methods for consistent structures and energies of large systems has just been published: J. Phys.: Condens. Matter 2018, 30, 213001. Even though affordable many-body electronic structure methods emerge, we still see DFT as an irreplaceable

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Screened exchange hybrid HSE-3c

TOC graphic HSE manuscript

A new composite electronic structure method has been proposed in my recent PCCP communication: The HSE-3c density functional based method combines the excellent results of PBEh-3c with the numerical robust screened exchange treatment based on the Henderson-Janesko-Scuseria exchange hole model.

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Prediction and Calculation of Crystal Structures

Crystal Structure Prediction, Density Functional Theory, Hartree-Fock, Dispersion Correction, Counterpoise Correction

Our article “Dispersion Corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction” in the Topics of Current Chemistry book “Prediction and Calculation of Crystal Structures” has been downloaded over 1,000 times. Previously, it has been mentioned by the

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