GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals
出版年份 2021 全文链接
标题
GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals
作者
关键词
-
出版物
Journal of Chemical Theory and Computation
Volume -, Issue -, Pages -
出版商
American Chemical Society (ACS)
发表日期
2021-05-14
DOI
10.1021/acs.jctc.1c00283
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- DFTpy : An efficient and object‐oriented platform for orbital‐free DFT simulations
- (2020) Xuecheng Shao et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The KOALA program: Wavefunction frozen‐density embedding
- (2020) Sebastian Höfener INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Assessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H2 on Pt(111)
- (2019) Elham Nour Ghassemi et al. Journal of Physical Chemistry C
- A generally applicable atomic-charge dependent London dispersion correction
- (2019) Eike Caldeweyher et al. JOURNAL OF CHEMICAL PHYSICS
- Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)
- (2019) Egidius W. F. Smeets et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Towards a Specific Reaction Parameter Density Functional for H2 + Ni(111): Comparison of Theory with Molecular Beam Sticking Experiments.
- (2019) Tchakoua Theophile et al. Journal of Physical Chemistry C
- Nonlocal Subsystem Density Functional Theory
- (2019) Wenhui Mi et al. Journal of Physical Chemistry Letters
- Nonlocal kinetic energy functionals by functional integration
- (2018) Wenhui Mi et al. JOURNAL OF CHEMICAL PHYSICS
- Serenity : A subsystem quantum chemistry program
- (2018) Jan P. Unsleber et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond
- (2018) Toni M. Maier et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Constructing a non-additive non-interacting kinetic energy functional approximation for covalent bonds from exact conditions
- (2018) Kaili Jiang et al. JOURNAL OF CHEMICAL PHYSICS
- eQE: An open-source density functional embedding theory code for the condensed phase
- (2017) Alessandro Genova et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Extension of the D3 dispersion coefficient model
- (2017) Eike Caldeweyher et al. JOURNAL OF CHEMICAL PHYSICS
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- (2017) P Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical
- (2016) Alessandro Genova et al. JOURNAL OF CHEMICAL PHYSICS
- No need for external orthogonality in subsystem density-functional theory
- (2016) Jan P. Unsleber et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
- (2016) Haowei Peng et al. Physical Review X
- Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
- (2015) Tomasz A. Wesolowski et al. CHEMICAL REVIEWS
- Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method
- (2015) Debalina Sinha et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder
- (2015) Piotr de Silva et al. JOURNAL OF CHEMICAL PHYSICS
- Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
- (2015) Narbe Mardirossian et al. JOURNAL OF CHEMICAL PHYSICS
- Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error
- (2015) Piotr de Silva et al. JOURNAL OF CHEMICAL PHYSICS
- Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions
- (2015) Alisa Krishtal et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Subsystem-DFT potential-energy curves for weakly interacting systems
- (2015) Danny Schlüns et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Strongly Constrained and Appropriately Normed Semilocal Density Functional
- (2015) Jianwei Sun et al. PHYSICAL REVIEW LETTERS
- Periodic subsystem density-functional theory
- (2014) Alessandro Genova et al. JOURNAL OF CHEMICAL PHYSICS
- A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues
- (2014) Tobias Schmidt et al. JOURNAL OF CHEMICAL PHYSICS
- FDE-vdW: A van der Waals inclusive subsystem density-functional theory
- (2014) Ruslan Kevorkyants et al. JOURNAL OF CHEMICAL PHYSICS
- Pseudopotentials for high-throughput DFT calculations
- (2013) Kevin F. Garrity et al. COMPUTATIONAL MATERIALS SCIENCE
- Optimized norm-conserving Vanderbilt pseudopotentials
- (2013) D. R. Hamann PHYSICAL REVIEW B
- Subsystem density-functional theory
- (2013) Christoph R. Jacob et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions
- (2011) S. Laricchia et al. Journal of Chemical Theory and Computation
- Semiclassical Neutral Atom as a Reference System in Density Functional Theory
- (2011) Lucian A. Constantin et al. PHYSICAL REVIEW LETTERS
- Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
- (2010) Samuel Fux et al. JOURNAL OF CHEMICAL PHYSICS
- Exact nonadditive kinetic potentials for embedded density functional theory
- (2010) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- Nonlocal orbital-free kinetic energy density functional for semiconductors
- (2010) Chen Huang et al. PHYSICAL REVIEW B
- Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory
- (2009) Andreas W. Götz et al. Journal of Chemical Theory and Computation
- Orbital-free effective embedding potential at nuclear cusps
- (2008) Juan Maria Garcia Lastra et al. JOURNAL OF CHEMICAL PHYSICS
- A flexible implementation of frozen-density embedding for use in multilevel simulations
- (2007) Christoph R. Jacob et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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