Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach.
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Report on the sixth blind test of organic crystal structure prediction methods.The nature of excess electrons in anatase and rutile from hybrid DFT and RPA.Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.Lattice energies of molecular solids from the random phase approximation with singles corrections.Linear-scaling implementation of the direct random-phase approximation.Calculating free energies of organic molecules on insulating substratesA comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface.Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions.Explicitly correlated plane waves: accelerating convergence in periodic wavefunction expansions.Linear-scaling explicitly correlated treatment of solids: periodic local MP2-F12 method.Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis.MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller-Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers.Chemically accurate adsorption energies for methane and ethane monolayers on the MgO(001) surface.Dispersion interactions in silicon allotropes.High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane.Periodic local MP2 method employing orbital specific virtuals.Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach.Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods.Silver(I), gold(I) and palladium(II) complexes of a NHC-pincer ligand with an aminotriazine core: a comparison with pyridyl analogues.Coupled cluster channels in the homogeneous electron gas.Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional.Range-separated double-hybrid density-functional theory applied to periodic systemsBenchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on grapheneDouble-hybrid density-functional theory applied to molecular crystalsOxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigationHigh order path integrals made easy
P2860
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P2860
Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
@zh
2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
@zh-hant
name
Second-Order Møller-Plesset Pe ...... sian and Plane Waves Approach.
@en
Second-Order Møller-Plesset Pe ...... sian and Plane Waves Approach.
@nl
type
label
Second-Order Møller-Plesset Pe ...... sian and Plane Waves Approach.
@en
Second-Order Møller-Plesset Pe ...... sian and Plane Waves Approach.
@nl
prefLabel
Second-Order Møller-Plesset Pe ...... sian and Plane Waves Approach.
@en
Second-Order Møller-Plesset Pe ...... sian and Plane Waves Approach.
@nl
P356
P1476
Second-Order Møller-Plesset Pe ...... sian and Plane Waves Approach.
@en
P2093
Mauro Del Ben
P304
P356
10.1021/CT300531W
P577
2012-09-24T00:00:00Z