`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

2018 ◽  
Author(s):  
Tim Gould
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Comprehensive Analysis ◽  
Genetic Approach ◽  
Representative Subset ◽  
Phys Chem Chem Phys

The GMTKN55 benchmarking protocol introduced by [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55's 1500 benchmarking values require energies for around 2500 systems to be calculated, making it a costly exercise. This manuscript introduces three subsets of GMTKN55, consisting of 30, 100 and 150 systems, as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach, and consequently can reproduce key results of the full GMTKN55 database, including ranking of approximations.

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

2018 ◽  
Author(s):  
Tim Gould
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Comprehensive Analysis ◽  
Genetic Approach ◽  
Representative Subset ◽  
Phys Chem Chem Phys

The GMTKN55 benchmarking protocol introduced by [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55's 1500 benchmarking values require energies for around 2500 systems to be calculated, making it a costly exercise. This manuscript introduces three subsets of GMTKN55, consisting of 30, 100 and 150 systems, as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach, and consequently can reproduce key results of the full GMTKN55 database, including ranking of approximations.

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

2018 ◽  
Author(s):  
Tim Gould
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Comprehensive Analysis ◽  
Genetic Approach ◽  
Representative Subset ◽  
Phys Chem Chem Phys

The GMTKN55 benchmarking protocol introduced by [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55's 1500 benchmarking values require energies for around 2500 systems to be calculated, making it a costly exercise. This manuscript introduces three subsets of GMTKN55, consisting of 30, 100 and 150 systems, as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach, and consequently can reproduce key results of the full GMTKN55 database, including ranking of approximations.

scholarly journals Correction: Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation

2015 ◽  
Vol 17 (18) ◽  
pp. 12367-12367
Author(s):  
Tong Zhu ◽  
Xiao He ◽  
John Z. H. Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Shifts ◽  
Density Functional Theory Calculation ◽  
Chem Phys ◽  
Implicit Solvation ◽  
Functional Theory ◽  
Nmr Chemical Shifts ◽  
Theory Calculation ◽  
Phys Chem Chem Phys

Correction for ‘Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation’ by Tong Zhu et al., Phys. Chem. Chem. Phys., 2012, 14, 7837–7845.

scholarly journals Comment on “Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3” by Y. Wang et al., Phys. Chem. Chem. Phys., 2014, 16, 1424–1429

2014 ◽  
Vol 16 (18) ◽  
pp. 8697-8698 ◽  
Author(s):  
J. Even ◽  
L. Pedesseau ◽  
C. Katan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Orthorhombic Phase ◽  
Chem Phys ◽  
Theory Analysis ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Photovoltaic Applications ◽  
Orthorhombic Perovskite ◽  
Phys Chem Chem Phys

Yun Wang et al. used density functional theory (DFT) to investigate the orthorhombic phase of CH3NH3PbI3, which has recently shown outstanding properties for photovoltaic applications.

Comment on “Scaling properties of information-theoretic quantities in density functional reactivity theory” by C. Rong, T. Lu, P. W. Ayers, P. K. Chattaraj and S. Liu, Phys. Chem. Chem. Phys., 2015, 17, 4977–4988

2015 ◽  
Vol 17 (47) ◽  
pp. 32053-32056 ◽  
Author(s):  
Hugo J. Bohórquez
Keyword(s):  
Quantum Information ◽  
Electron Density ◽  
Linear Dependence ◽  
Density Functional ◽  
Theoretical Study ◽  
Chem Phys ◽  
Scaling Properties ◽  
Information Theoretic ◽  
Properties Of Information ◽  
Phys Chem Chem Phys

The linear dependence between the density per particle σ and the electron density ρ facilitates the theoretical study of the N-scaling rules for quantum information functionals and their atomic partitions.

scholarly journals Correction: Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

2021 ◽  
Author(s):  
Junjie Yang ◽  
Zheng Pei ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Chem Phys ◽  
Time Dependent ◽  
Functional Theory ◽  
Phys Chem Chem Phys ◽  
Dependent Density

Correction for ‘Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations’ by Junjie Yang et al., Phys. Chem. Chem. Phys., 2020, 22, 26838–26851, DOI: 10.1039/d0cp04206d.

scholarly journals Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory

2015 ◽  
Vol 17 (16) ◽  
pp. 11110-11111 ◽  
Author(s):  
Chunying Rong ◽  
Tian Lu ◽  
Paul W. Ayers ◽  
Pratim K. Chattaraj ◽  
Shubin Liu
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Scaling Properties ◽  
Information Theoretic ◽  
Properties Of Information ◽  
Phys Chem Chem Phys

Correction for ‘Scaling properties of information-theoretic quantities in density functional reactivity theory’ by Chunying Rong et al., Phys. Chem. Chem. Phys., 2015, 17, 4977–4988.

scholarly journals Correction: Zn2+ and Cd2+ cationized serine complexes: infrared multiple photon dissociation spectroscopy and density functional theory investigations

2017 ◽  
Vol 19 (27) ◽  
pp. 18100-18101
Author(s):  
Rebecca A. Coates ◽  
Georgia C. Boles ◽  
Christopher P. McNary ◽  
Giel Berden ◽  
Jos Oomens ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chem Phys ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation ◽  
Phys Chem Chem Phys

Correction for ‘Zn2+ and Cd2+ cationized serine complexes: infrared multiple photon dissociation spectroscopy and density functional theory investigations’ by Rebecca A. Coates et al., Phys. Chem. Chem. Phys., 2016, 18, 22434–22445.

Comment on “Proton transport in barium stannate: classical, semi-classical and quantum regimes” by G. Geneste, A. Ottochian, J. Hermet and G. Dezanneau, Phys. Chem. Chem. Phys., 2015,17, 19104

2017 ◽  
Vol 19 (31) ◽  
pp. 21185-21190
Author(s):  
Alexander L. Samgin ◽  
Alexander N. Ezin
Keyword(s):  
Density Functional Theory ◽  
Proton Transport ◽  
Density Functional ◽  
Small Polaron ◽  
Chem Phys ◽  
Functional Theory ◽  
Barium Stannate ◽  
Phys Chem Chem Phys

In a recent paper in this journal, proton transport in oxides was considered in terms of density functional theory and the non-adiabatic Flynn–Stoneham approach of small polaron type proposed much earlier for metals.

scholarly journals Correction: Long-range corrected density functional through the density matrix expansion based semilocal exchange hole

2019 ◽  
Vol 21 (39) ◽  
pp. 22158-22158
Author(s):  
Bikash Patra ◽  
Subrata Jana ◽  
Prasanjit Samal
Keyword(s):  
Density Matrix ◽  
Long Range ◽  
Density Functional ◽  
Chem Phys ◽  
Matrix Expansion ◽  
Phys Chem Chem Phys

Correction for ‘Long-range corrected density functional through the density matrix expansion based semilocal exchange hole’ by Bikash Patra et al., Phys. Chem. Chem. Phys., 2018, 20, 8991–8998.

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