Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

2017 ◽  
Vol 19 (20) ◽  
pp. 12898-12912 ◽  
Author(s):  
Pragya Verma ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functionals ◽  
Functional Theory ◽  
Charge Distributions

This work investigates the performances of a variety of density functionals for their ability to accurately predict charge distributions of a range of single- and multi-reference molecules.

scholarly journals A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

2017 ◽  
Vol 19 (48) ◽  
pp. 32184-32215 ◽  
Author(s):  
Lars Goerigk ◽  
Andreas Hansen ◽  
Christoph Bauer ◽  
Stephan Ehrlich ◽  
Asim Najibi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Benchmark Database ◽  
Electronic Structure Methods

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

2011 ◽  
Vol 7 (12) ◽  
pp. 3944-3951 ◽  
Author(s):  
Noa Marom ◽  
Alexandre Tkatchenko ◽  
Mariana Rossi ◽  
Vivekanand V. Gobre ◽  
Oded Hod ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functionals ◽  
Dispersion Interactions ◽  
Functional Theory

scholarly journals A Computational Study of the Properties of Pd, Cu and Zn Surface

2021 ◽  
Author(s):  
Lara Kabalan ◽  
Igor Kowalec ◽  
Richard Catlow ◽  
Andrew Logsdail
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Lattice Parameter ◽  
Density Functionals ◽  
Functional Theory ◽  
Catalytic Chemistry ◽  
Bulk Structures ◽  
Nanoparticle Sizes ◽  
Cu And Zn

<p>We report a detailed Density Functional Theory (DFT) based investigation of the structure and stability of bulk and surface structures for the Group 10-12 elements Pd, Cu and Zn, considering the effect of the choice of exchange-correlation density functionals and computation parameters. For the initial bulk structures, the lattice parameter and cohesive energy are calculated, which are then augmented by calculation of surface energies and work functions for the lower-index surfaces. Of the 22 density functionals considered, we highlight the mBEEF density functional as providing the best overall agreement with experimental data. The optimal density functional choice is applied to the study of higher index surfaces for the three metals, and Wulff constructions performed for nanoparticles with a radius of 11nm, commensurate with nanoparticle sizes commonly employed in catalytic chemistry. For Pd and Cu, the low-index (111) facet is dominant in the constructed nanoparticles, covering ~50% of the surface, with (100) facets covering a further 10 to 25%; however, non-negligible coverage from higher index (332), (332) and (210) facets are also observed for Pd, and (322), (221) and (210) surfaces are observed for Cu. In contrast, only the (0001) and (10-10) facets are observed for Zn. Overall, our results highlight the need for carefully validation of computational settings before performing extensive density functional theory investigations of surface properties and nanoparticle structures of metals.</p>

scholarly journals A Computational Study of the Properties of Pd, Cu and Zn Surfaces

2021 ◽  
Author(s):  
Lara Kabalan ◽  
Igor Kowalec ◽  
Richard Catlow ◽  
Andrew Logsdail
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Lattice Parameter ◽  
Density Functionals ◽  
Functional Theory ◽  
Catalytic Chemistry ◽  
Bulk Structures ◽  
Nanoparticle Sizes ◽  
Cu And Zn

<p>We report a detailed Density Functional Theory (DFT) based investigation of the structure and stability of bulk and surface structures for the Group 10-12 elements Pd, Cu and Zn, considering the effect of the choice of exchange-correlation density functionals and computation parameters. For the initial bulk structures, the lattice parameter and cohesive energy are calculated, which are then augmented by calculation of surface energies and work functions for the lower-index surfaces. Of the 22 density functionals considered, we highlight the mBEEF density functional as providing the best overall agreement with experimental data. The optimal density functional choice is applied to the study of higher index surfaces for the three metals, and Wulff constructions performed for nanoparticles with a radius of 11nm, commensurate with nanoparticle sizes commonly employed in catalytic chemistry. For Pd and Cu, the low-index (111) facet is dominant in the constructed nanoparticles, covering ~50% of the surface, with (100) facets covering a further 10 to 25%; however, non-negligible coverage from higher index (332), (332) and (210) facets are also observed for Pd, and (322), (221) and (210) surfaces are observed for Cu. In contrast, only the (0001) and (10-10) facets are observed for Zn. Overall, our results highlight the need for carefully validation of computational settings before performing extensive density functional theory investigations of surface properties and nanoparticle structures of metals.</p>

scholarly journals Explicit Particle-number Dependence in Density Functional Theory

2017 ◽  
Vol 57 (2) ◽  
Author(s):  
Samuel B. Trickey ◽  
Alberto Vela
Keyword(s):  
Density Functional Theory ◽  
Kinetic Energy ◽  
Density Functional ◽  
Particle Number ◽  
Apparent Size ◽  
Density Functionals ◽  
Bound Constraints ◽  
Functional Theory ◽  
Size Consistency ◽  
Energy Bound

With rare exceptions, explicit particle number dependence (N<sub><em>e</em></sub>-dependence) in approximate density functionals is viewed as a serious deficiency because of apparent size-consistency issues. In contrast, there are multiple manifestations of explicit Ne-dependence in density functional bounds (including the Gázquez-Robles kinetic energy bound), constraints, and approximations. We argue that these constitute inescapable motivation for exploring N<sub><em>e</em></sub>-dependent approximate functionals. Doing so would be consistent with a mostly-ignored result of Lieb about properties of the universal functional.

Constrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluids

2020 ◽  
Vol 152 (12) ◽  
pp. 124116 ◽  
Author(s):  
Javier Carmona-Espíndola ◽  
Edgar Núñez-Rojas ◽  
Valeria García-Melgarejo ◽  
José L. Gázquez ◽  
José Alejandre
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Density Functional ◽  
Force Fields ◽  
Functional Theory ◽  
Molecular Fluids ◽  
Charge Distributions
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