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。Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions
Pablo Ramos et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2015)
Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsacker behavior and applications to density functionals
Fabio Della Sala et al.
PHYSICAL REVIEW B (2015)
Semilocal density functional obeying a strongly tightened bound for exchange
Jianwei Sun et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
Frozen density embedding with non- integer subsystems' particle numbers
Eduardo Fabiano et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
FDE-vdW: A van der Waals inclusive subsystem density-functional theory
Ruslan Kevorkyants et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
mBEEF: An accurate semi-local Bayesian error estimation density functional
Jess Wellendorff et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
Jason D. Goodpaster et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory
Savio Laricchia et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Wave Function and Density Functional Theory Studies of Dihydrogen Complexes
E. Fabiano et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Density-Based Partitioning Methods for Ground-State Molecular Calculations
Jonathan Nafziger et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Subsystem density-functional theory
Christoph R. Jacob et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
Jianwei Sun et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes
S. Laricchia et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals
F. Zahariev et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
Pan Hao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality
Lucian A. Constantin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory
Karin Kiewisch et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr
Bing Xiao et al.
PHYSICAL REVIEW B (2013)
Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2013)
Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2013)
How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations?
Marie Humbert-Droz et al.
THEORETICAL CHEMISTRY ACCOUNTS (2013)
On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies
S. Laricchia et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
Jianwei Sun et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
A meta-GGA Made Free of the Order of Limits Anomaly
Adrienn Ruzsinszky et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L
Sijie Luo et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Pure-state noninteracting v-representability of electron densities from Kohn-Sham calculations with finite basis sets
Piotr de Silva et al.
PHYSICAL REVIEW A (2012)
Semilocal dynamical correlation with increased localization
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2012)
Graphene on metal surfaces and its hydrogen adsorption: A meta-GGA functional study
Mie Andersen et al.
PHYSICAL REVIEW B (2012)
Frozen density embedding calculations with the orbital-dependent localized Hartree-Fock Kohn-Sham potential
S. Laricchia et al.
CHEMICAL PHYSICS LETTERS (2011)
Unambiguous optimization of effective potentials in finite basis sets
Christoph R. Jacob
JOURNAL OF CHEMICAL PHYSICS (2011)
Embedded density functional theory for covalently bonded and strongly interacting subsystems
Jason D. Goodpaster et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment
Georgios Fradelos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
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
S. Laricchia et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Correlation energy functional from jellium surface analysis
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2011)
Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional
Jianwei Sun et al.
PHYSICAL REVIEW B (2011)
Optics of Semiconductors from Meta-Generalized-Gradient-Approximation-Based Time-Dependent Density-Functional Theory
V. U. Nazarov et al.
PHYSICAL REVIEW LETTERS (2011)
Semiclassical Neutral Atom as a Reference System in Density Functional Theory
Lucian A. Constantin et al.
PHYSICAL REVIEW LETTERS (2011)
The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory
S. Maya Beyhan et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Frozen density embedding with hybrid functionals
S. Laricchia et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
Samuel Fux et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Exact nonadditive kinetic potentials for embedded density functional theory
Jason D. Goodpaster et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Property-optimized Gaussian basis sets for molecular response calculations
Dmitrij Rappoport et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density
Jakub W. Kaminski et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy
Johannes Neugebauer
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2010)
Orbital-Free Effective Embedding Potential: Density-Matrix Functional Theory Case
Katarzyna Pernal et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
A density-division embedding potential inversion technique
O. Roncero et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Condition on the Kohn-Sham kinetic energy and modern parametrization of the Thomas-Fermi density
Donghyung Lee et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory
Andreas W. Gotz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2009)
Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds
Samuel Fux et al.
CHEMICAL PHYSICS LETTERS (2008)
Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems
Miroslav Hodak et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Orbital-free effective embedding potential at nuclear cusps
Juan Maria Garcia Lastra et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
A subsystem density-functional theory approach for the quantum chemical treatment of proteins
Christoph R. Jacob et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
An inversion technique for the calculation of embedding potentials
O. Roncero et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Embedding a multideterminantal wave function in an orbital-free environment
Tomasz A. Wesolowski
PHYSICAL REVIEW A (2008)
Orbital-dependent density functionals: Theory and applications
Stephan Kummel et al.
REVIEWS OF MODERN PHYSICS (2008)
Kinetic energy density study of some representative semilocal kinetic energy functionals
David Garcia-Aldea et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Numerically stable optimized effective potential method with balanced Gaussian basis sets
Andreas Hesselmann et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory
Marcin Dulak et al.
JOURNAL OF MOLECULAR MODELING (2007)
Optimized effective potentials in finite basis sets
Tim Heaton-Burgess et al.
PHYSICAL REVIEW LETTERS (2007)
Equilibrium geometries of noncovalently bound intermolecular complexes derived from subsystem formulation of density functional theory
Marcin Dulak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Critical assessment of the performance of density functional methods for several atomic and molecular properties
Kevin E. Riley et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
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)
Optimized effective potentials yielding Hartree-Fock energies and densities
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory
R Kevorkyants et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties
Christoph R. Jacob et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Orbital-free embedding applied to the calculation of induced dipole moments in CO2•••X (X=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes -: art. no. 174104
CR Jacob et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding
J Neugebauer et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Benchmark databases for nonbonded interactions and their use to test density functional theory
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
The merits of the frozen-density embedding scheme to model solvatochromic shifts
J Neugebauer et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Tests of a ladder of density functionals for bulk solids and surfaces
VN Staroverov et al.
PHYSICAL REVIEW B (2004)
The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density
AV Arbuznikov et al.
CHEMICAL PHYSICS LETTERS (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities
Q Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Gradient-free and gradient-dependent approximations in the total energy bifunctional for weakly overlapping electron densities
TA Wesolowski et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Validation study of meta-GGA functionals and of a model exchange-correlation potential in density functional calculations of EPR parameters
AV Arbuznikov et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
Local kinetic energy and local temperature in the density-functional theory of electronic structure
PW Ayers et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2002)
Physisorption of molecular hydrogen on polycyclic aromatic hydrocarbons: A theoretical study
F Tran et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2002)
The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional
C Adamo et al.
JOURNAL OF CHEMICAL PHYSICS (2000)