mBEEF: an accurate semi-local Bayesian error estimation density functional.
about
Exchange functionals based on finite uniform electron gases.Perspective: On the active site model in computational catalyst screening.Uncertainty quantification for quantum chemical models of complex reaction networks.Optimization of an exchange-correlation density functional for water.Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals.The parameter uncertainty inflation fallacy.The reaction mechanism for the SCR process on monomer V(5+) sites and the effect of modified Brønsted acidity.The Matter Simulation (R)evolution.Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3Kernel-corrected random-phase approximation for the uniform electron gas and jellium surface energymBEEF-vdW: Robust fitting of error estimation density functionalsHeats of formation of solids with error estimation: The mBEEF functional with and without fitted reference energies
P2860
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P2860
mBEEF: an accurate semi-local Bayesian error estimation density functional.
description
2014 nî lūn-bûn
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2014年の論文
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2014年学术文章
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name
mBEEF: an accurate semi-local Bayesian error estimation density functional.
@en
mBEEF: an accurate semi-local Bayesian error estimation density functional.
@nl
type
label
mBEEF: an accurate semi-local Bayesian error estimation density functional.
@en
mBEEF: an accurate semi-local Bayesian error estimation density functional.
@nl
prefLabel
mBEEF: an accurate semi-local Bayesian error estimation density functional.
@en
mBEEF: an accurate semi-local Bayesian error estimation density functional.
@nl
P2860
P50
P356
P1476
mBEEF: an accurate semi-local Bayesian error estimation density functional
@en
P2093
Jess Wellendorff
Keld T Lundgaard
P2860
P304
P356
10.1063/1.4870397
P407
P577
2014-04-01T00:00:00Z