V. Lutsker
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View article: Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]
Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)] Open
The implementation of the GPU support in DFTB+, as described in Sec. III C of the original publication,1 was developed based on a previous unpublished implementation by Jacek Jakowski. In order to acknowledge his work on this first impleme…
View article: DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations Open
DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (D…
View article: Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems
Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems Open
The particle-particle random phase approximation (pp-RPA) is a promising method for studying charge transfer (CT) excitations. Through a detailed analysis on two-electron deficient systems, we show that the pp-RPA is always able to recover…
View article: Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method Open
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major restric…
View article: Implementation and benchmark of a long-range corrected functional in the\n density functional based tight-binding method
Implementation and benchmark of a long-range corrected functional in the\n density functional based tight-binding method Open
Bridging the gap between first principles methods and empirical schemes, the\ndensity functional based tight-binding method (DFTB) has become a versatile\ntool in predictive atomistic simulations over the past years. One of the major\nrest…
View article: Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method Open
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major restric…
View article: Range-separated hybrid functionals in the density functional-based tight-binding method
Range-separated hybrid functionals in the density functional-based tight-binding method Open
Density functional-based tight-binding (DFTB) is a versatile, computationally efficient approximate electronic structure method, which is successfully applied in solid-state physics and chemistry. As an approximate Kohn-Sham density functi…