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。Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
Thomas Gruber et al.
PHYSICAL REVIEW X (2018)
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
Theodoros Tsatsoulis et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Low rank factorization of the Coulomb integrals for periodic coupled cluster theory
Felix Hummel et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions
Andrew Mahler et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
From plane waves to local Gaussians for the simulation of correlated periodic systems
George H. Booth et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Accurate Adsorption Energies for Small Molecules on Oxide Surfaces: CH4/MgO(001) and C2H6/MgO(001)
A. Daniel Boese et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
Surface Adsorption Energetics Studied with Gold Standard Wave Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)
Adam Kubas et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
Jianwei Sun et al.
NATURE CHEMISTRY (2016)
High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane
Denis Usvyat
JOURNAL OF CHEMICAL PHYSICS (2015)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
A massively parallel tensor contraction framework for coupled-cluster computations
Edgar Solomonik et al.
JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING (2014)
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
Jun Yang et al.
SCIENCE (2014)
Towards an exact description of electronic wavefunctions in real solids
George H. Booth et al.
NATURE (2013)
Understanding and Reducing Errors in Density Functional Calculations
Min-Cheol Kim et al.
PHYSICAL REVIEW LETTERS (2013)
Challenges for Density Functional Theory
Aron J. Cohen et al.
CHEMICAL REVIEWS (2012)
Random-phase approximation and its applications in computational chemistry and materials science
Xinguo Ren et al.
JOURNAL OF MATERIALS SCIENCE (2012)
Origin of the Energy Barrier to Chemical Reactions of O2 on Al(111): Evidence for Charge Transfer, Not Spin Selection
Florian Libisch et al.
PHYSICAL REVIEW LETTERS (2012)
Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set
Andreas Grueneis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
On the physisorption of water on graphene: a CCSD(T) study
Elena Voloshina et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Second-order Moller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties
Andreas Grueneis et al.
JOURNAL OF CHEMICAL 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)
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
Jingjing Zheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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)
Reaction dynamics of H2 on Si. Ab initio supported model calculations
Wilhelm Brenig et al.
PROGRESS IN SURFACE SCIENCE (2008)
Basis set exchange: A community database for computational sciences
Karen L. Schuchardt et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Dissociative adsorption of molecular hydrogen on silicon surfaces
M. Duerr et al.
SURFACE SCIENCE REPORTS (2006)
Influence of the exchange screening parameter on the performance of screened hybrid functionals
Aliaksandr V. Krukau et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A priori calculation of molecular properties to chemical accuracy
T Helgaker et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2004)
Quantum Monte Carlo calculations of H2 dissociation on Si(001) -: art. no. 166102
C Filippi et al.
PHYSICAL REVIEW LETTERS (2002)
Molecular tests of the random phase approximation to the exchange-correlation energy functional
F Furche
PHYSICAL REVIEW B (2001)
Role of electronic correlation in the Si(100) reconstruction: A quantum Monte Carlo study
SB Healy et al.
PHYSICAL REVIEW LETTERS (2001)
Chemisorption energy of hydrogen on silicon surfaces -: art. no. 201303
MB Raschke et al.
PHYSICAL REVIEW B (2001)
Concerted use of slab and cluster models in an ab initio study of hydrogen desorption from the Si(100) surface
JA Steckel et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Structure sensitive reaction channels of molecular hydrogen on silicon surfaces
M Durr et al.
PHYSICAL REVIEW LETTERS (2001)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)