相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Empirical Double-Hybrid Density Functional Theory: A 'Third Way' in Between WFT and DFT
Jan M. L. Martin et al.
ISRAEL JOURNAL OF CHEMISTRY (2020)
MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory
Stefan Vuckovic et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Completing density functional theory by machine learning hidden messages from molecules
Ryo Nagai et al.
NPJ COMPUTATIONAL MATERIALS (2020)
Measuring Density-Driven Errors Using Kohn-Sham Inversion
Seungsoo Nam et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Large coupling-strength expansion of the MOller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms
Timothy J. Daas et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
A generally applicable atomic-charge dependent London dispersion correction
Eike Caldeweyher et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
Golokesh Santra et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Density Functional Analysis: The Theory of Density-Corrected DFT
Stefan Vuckovic et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Halogen and Chalcogen Binding Dominated by Density-Driven Errors
Yeil Kim et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
PYSCF: the Python-based simulations of chemistry framework
Qiming Sun et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes
Suhwan Song et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average
Sara Giarrusso et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory
Michael Seidl et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Quantifying Density Errors in DFT
Eunji Sim et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Narbe Mardirossian et al.
MOLECULAR PHYSICS (2017)
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Lars Goerigk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Density functional theory is straying from the path toward the exact functional
Michael G. Medvedev et al.
SCIENCE (2017)
Perspective: Kohn-Sham density functional theory descending a staircase
Haoyu S. Yu et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Improved DFT Potential Energy Surfaces via Improved Densities
Min-Cheol Kim et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Ions in solution: Density corrected density functional theory (DC-DFT)
Min-Cheol Kim et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
omega B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
Narbe Mardirossian et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Extreme density-driven delocalization error for a model solvated-electron system
Erin R. Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors
Antonio Bauza et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Understanding and Reducing Errors in Density Functional Calculations
Min-Cheol Kim et al.
PHYSICAL REVIEW LETTERS (2013)
Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree-Fock DFT for predicting transition states
Prakash Verma et al.
CHEMICAL PHYSICS LETTERS (2012)
Challenges for Density Functional Theory
Aron J. Cohen et al.
CHEMICAL REVIEWS (2012)
Double-hybrid density-functional theory made rigorous
Kamal Sharkas et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Communication: Avoiding unbound anions in density functional calculations
Min-Cheol Kim et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Nonlocal van der Waals density functional: The simpler the better
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
The role of exchange in systematic DFT errors for some organic reactions
David R. B. Brittain et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
Ying Zhang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)
Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals
Benjamin G. Janesko et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Insights into current limitations of density functional theory
Aron J. Cohen et al.
SCIENCE (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
The origin of deficiency of the supermolecule second-order Moller-Plesset approach for evaluating interaction energies
Slawomir M. Cybulski et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Assessment of a long-range corrected hybrid functional
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Small representative benchmarks for thermochemical calculations
BJ Lynch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
分享论文
