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。Linear-scaling density functional theory using the projector augmented wave method
Nicholas D. M. Hine
JOURNAL OF PHYSICS-CONDENSED MATTER (2017)
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)
MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
Haoyu S. Yu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
E. Poli et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2016)
Multipurpose Black-Phosphorus/hBN Heterostructures
Gabriel C. Constantinescu et al.
NANO LETTERS (2016)
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
Jianwei Sun et al.
NATURE CHEMISTRY (2016)
MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
Haoyu S. Yu et al.
CHEMICAL SCIENCE (2016)
More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme
Zeng-hui Yang et al.
PHYSICAL REVIEW B (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)
A Stepping Stone Approach for Obtaining Quantum Free Energies of Hydration
Chris Sampson et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
Accurate and efficient linear scaling DFT calculations with universal applicability
Stephan Mohr et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao et al.
MOLECULAR PHYSICS (2015)
Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils
Karl A. Wilkinson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Large-Scale Density Functional Theory Transition State Searching in Enzymes
Greg Lever et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (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)
Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
Stephen J. Fox et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2014)
CP2K: atomistic simulations of condensed matter systems
Juerg Hutter et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals
F. Zahariev et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions
J. Dziedzic et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Porting ONETEP to Graphical Processing Unit-Based Coprocessors. 1. FFT Box Operations
Karl Wilkinson et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
Uma R. Fogueri et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Nonlocal van der Waals density functional made simple and efficient
Riccardo Sabatini et al.
PHYSICAL REVIEW B (2013)
LIBXC: A library of exchange and correlation functionals for density functional theory
Miguel A. L. Marques et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Jiri Klimes et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices
Kari L. Copeland et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
Jan Rezac 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)
O(N) methods in electronic structure calculations
D. R. Bowler et al.
REPORTS ON PROGRESS IN PHYSICS (2012)
Discovery and Design of Functional Materials: Integration of Database Searching and First Principles Calculations
Joseph W. Bennett
PROCEEDINGS OF THE 25TH WORKSHOP ON COMPUTER SIMULATION STUDIES IN CONDENSED MATTER PHYSICS (2012)
First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure
Stephen Fox et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
Lars Goerigk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method
Jianwei Sun et al.
PHYSICAL REVIEW B (2011)
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2010)
Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations
D. J. Cole et al.
EPL (2010)
Nonlocal van der Waals density functional: The simpler the better
Oleg A. Vydrov 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)
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)
Higher-accuracy van der Waals density functional
Kyuho Lee et al.
PHYSICAL REVIEW B (2010)
Thermodynamic Description of Polymorphism in Q- and N-Rich Peptide Aggregates Revealed by Atomistic Simulation
Joshua T. Berryman et al.
BIOPHYSICAL JOURNAL (2009)
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
N. D. M. Hine et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Conformers of Gaseous Cysteine
Jeremiah J. Wilke et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
Guillermo Roman-Perez et al.
PHYSICAL REVIEW LETTERS (2009)
Density kernel optimization in the ONETEP code
P. D. Haynes et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2008)
Orbital-dependent density functionals: Theory and applications
Stephan Kummel et al.
REVIEWS OF MODERN PHYSICS (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)
Order-N first-principles calculations with the CONQUEST code
M. J. Gillan et al.
COMPUTER PHYSICS COMMUNICATIONS (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (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)
Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ
PD Haynes et al.
CHEMICAL PHYSICS LETTERS (2006)
Implementation of linear-scaling plane wave density functional theory on parallel computers
CK Skylaris et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2006)
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
JP Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Efficient projector expansion for the ab initio LCAO method
T Ozaki et al.
PHYSICAL REVIEW B (2005)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Introducing ONETEP: Linear-scaling density functional simulations on parallel computers
CK Skylaris 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)
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
JP Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
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)
Preconditioned iterative minimization for linear-scaling electronic structure calculations
AA Mostofi 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)
Total-energy calculations on a real space grid with localized functions and a plane-wave basis
AA Mostofi et al.
COMPUTER PHYSICS COMMUNICATIONS (2002)
Nonorthogonal generalized Wannier function pseudopotential plane-wave method -: art. no. 035119
CK Skylaris et al.
PHYSICAL REVIEW B (2002)
The SIESTA method for ab initio order-N materials simulation
JM Soler et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
CK Skylaris et al.
COMPUTER PHYSICS COMMUNICATIONS (2001)
Chemical content of the kinetic energy density
HL Schmider et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)
Simulation of delocalized exchange by local density functionals
AD Becke
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
