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。Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory
Fabio Caruso et al.
PHYSICAL REVIEW LETTERS (2013)
Basis set convergence of molecular correlation energy differences within the random phase approximation
Henk Eshuis et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Random-phase approximation and its applications in computational chemistry and materials science
Xinguo Ren et al.
JOURNAL OF MATERIALS SCIENCE (2012)
Calculation of dispersion energies
John F. Dobson et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2012)
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
Xinguo Ren et al.
NEW JOURNAL OF PHYSICS (2012)
Assessment of correlation energies based on the random-phase approximation
Joachim Paier et al.
NEW JOURNAL OF PHYSICS (2012)
Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation
Thomas Olsen et al.
PHYSICAL REVIEW B (2012)
Density-Functional Theory for f-Electron Systems: The α-γ Phase Transition in Cerium
Marco Casadei et al.
PHYSICAL REVIEW LETTERS (2012)
Electron correlation methods based on the random phase approximation
Henk Eshuis et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations
E. Fabiano et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
Third-order corrections to random-phase approximation correlation energies
Andreas Hesselmann
JOURNAL OF CHEMICAL PHYSICS (2011)
Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
Julien Toulouse et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A simple but fully nonlocal correction to the random phase approximation
Adrienn Ruzsinszky et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Correlation Energy Expressions from the Adiabatic-Connection Fluctuation-Dissipation Theorem Approach
Janos G. Angyan et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
A Parameter-Free Density Functional That Works for Noncovalent Interactions
Henk Eshuis et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Random-phase approximation correlation methods for molecules and solids
A. Hesselmann et al.
MOLECULAR PHYSICS (2011)
Correct Description of the Bond Dissociation Limit without Breaking Spin Symmetry by a Random-Phase-Approximation Correlation Functional
Andreas Hesselmann et al.
PHYSICAL REVIEW LETTERS (2011)
Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations
Xinguo Ren et al.
PHYSICAL REVIEW LETTERS (2011)
Hybrid functionals including random phase approximation correlation and second-order screened exchange (vol 132, 094103, 2010)
Joachim Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions
Deyu Lu et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions
Wuming Zhu et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Basis set consistent revision of the S22 test set of noncovalent interaction energies
Tait Takatani et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Hybrid functionals including random phase approximation correlation and second-order screened exchange
Joachim Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Second-order Moller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties
Andreas Grueneis et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
On the equivalence of ring-coupled cluster and adiabatic connection fluctuation-dissipation theorem random phase approximation correlation energy expressions
Georg Jansen et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
Lucie Grafova et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
van der Waals Interactions in Molecular Assemblies from First-Principles Calculations
Yan Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Ab initio DFT and its role in electronic structure theory
Rodney J. Bartlett
MOLECULAR PHYSICS (2010)
The connection between self-interaction and static correlation: a random phase approximation perspective
Thomas M. Henderson et al.
MOLECULAR PHYSICS (2010)
Accurate surface and adsorption energies from many-body perturbation theory
L. Schimka et al.
NATURE MATERIALS (2010)
Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
Judith Harl et al.
PHYSICAL REVIEW B (2010)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions
Benjamin G. Janesko et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Making the random phase approximation to electronic correlation accurate
Andreas Grueneis et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Long-range-corrected hybrids including random phase approximation correlation
Benjamin G. Janesko et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Exploring the random phase approximation: Application to CO adsorbed on Cu(111)
Xinguo Ren et al.
PHYSICAL REVIEW B (2009)
Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation
Julien Toulouse et al.
PHYSICAL REVIEW LETTERS (2009)
Ab initio Calculation of van der Waals Bonded Molecular Crystals
Deyu Lu et al.
PHYSICAL REVIEW LETTERS (2009)
Accurate Bulk Properties from Approximate Many-Body Techniques
Judith Harl et al.
PHYSICAL REVIEW LETTERS (2009)
QUANTUM CHEMICAL BENCHMARK ENERGY AND GEOMETRY DATABASE FOR MOLECULAR CLUSTERS AND COMPLEX MOLECULAR SYSTEMS (www.begdb.com): A USERS MANUAL AND EXAMPLES
Jan Rezac et al.
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS (2008)
The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach
Gustavo E. Scuseria et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Developing the random phase approximation into a practical post-Kohn-Sham correlation model
Filipp Furche
JOURNAL OF CHEMICAL PHYSICS (2008)
Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory
Judith Harl et al.
PHYSICAL REVIEW B (2008)
Towards an exact treatment of exchange and correlation in materials: Application to the CO adsorption puzzle and other systems
Qing-Miao Hu et al.
PHYSICAL REVIEW LETTERS (2007)
Addition by subtraction in coupled-cluster theory:: A reconsideration of the CC and CI interface and the nCC hierarchy
Rodney J. Bartlett et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Kohn-Sham perturbation theory: Simple solution to variational instability of second order correlation energy functional
Hong Jiang et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Ab initio correlation functionals from second-order perturbation theory
Igor V. Schweigert et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
P Jurecka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Fluctuation-dissipation theorem density-functional theory
F Furche et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Ab initio potentials for weakly interacting systems: Homonuclear rare gas dimers
EF Laschuk et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)
The van der Waals potentials between all the rare gas atoms from He to Rn
KT Tang et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Molecular tests of the random phase approximation to the exchange-correlation energy functional
F Furche
PHYSICAL REVIEW B (2001)
The CO/Pt(111) puzzle
PJ Feibelman et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes
ZD Yan et al.
PHYSICAL REVIEW B (2000)