Transferability of pseudopotentials

Goedecker, Stefan; Maschke, K.

doi:10.1103/physreva.45.88

Cited by 123 publications

(47 citation statements)

References 8 publications

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“…62,63 For the nonadiabatic simulations, we used the KS/ROKS DFT-based surface hopping approach developed by Doltsinis and Marx. 49,64 For each isomer, a total of 30 trajectories of at least 500 fs were calculated microcanonically in the Born-Oppenheimer mode with a timestep of 2 a.u., using initial conditions sampled from a corresponding canonical ground state run at 300 K. The single point state-averaged (over the S 0 and S 1 states) CASSCF (14,12) calculations have been performed with the 6-31G basis set employing the MOLCAS (Ref.…”

Section: Computational Detailsmentioning

confidence: 99%

Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation

Böckmann

Doltsinis

Marx

2012

The Journal of Chemical Physics

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Photoisomerization of a bridged azobenzene derivative (AB-C(2)) is studied by nonadiabatic ab initio molecular dynamics simulation. The effect of the alkyl bridge linking the two phenyl rings on the Z → E and E → Z photoisomerization pathways and efficiencies is analyzed by detailed comparison to the unbridged parent compound. It is found that the bridge makes E → Z photoisomerization considerably faster and increases its quantum yield, whereas Z → E photoswitching is slightly hindered and has a significantly lower quantum yield although still being ultrafast. The simulations reveal that unsuccessful Z → E photoisomerization attempts can interconvert two pro-enantiomeric forms of Z-AB-C(2) via pseudorotation in the excited electronic state.

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Section: Computational Detailsmentioning

confidence: 99%

Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation

Böckmann

Doltsinis

Marx

2012

The Journal of Chemical Physics

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“…Hence the scattering properties change and the pseudopotential constructed using the charge distribution in the muffintin sphere of the isolated atom might not well reproduce these modified scattering properties of a new chemical environment. Due to screening effects there exists however an invariant muffin-tin sphere within which the total electronic charge distribution is nearly independent of the chemical environment 18 . The radius of this invariant muffin-tin sphere is a fraction of the covalent bondlength and thus considerably smaller than the muffin-tin radii used in other methods such as the LAPW method.…”

Section: Introductionmentioning

confidence: 99%

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

Willand

Kvashnin²,

Genovese³

et al. 2013

The Journal of Chemical Physics

109

120

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60439By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE) [J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)] functional and demonstrate that they exhibit excellent accuracy. Our benchmarks for the G2-1 test set show average atomization energy errors of only half a kcal/mol. The pseudopotentials also remain highly reliable for high pressure phases of crystalline solids. When supplemented by empirical dispersion corrections [S. Grimme, J. Comput. Chem. 27, 1787 (2006); S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010)] the average error in the interaction energy between molecules is also about half a kcal/mol. The accuracy that can be obtained by these pseudopotentials in combination with a systematic basis set is well superior to the accuracy that can be obtained by commonly used medium size Gaussian basis sets in all-electron calculations.

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“…The principle of transferability has often been called for to analyse a wide variety of physical chemistry properties. [8][9][10][11][12][13][14] Whenever a chemical bond is regarded to be independent of its location in some molecular structure, or the additivity of several parameters like bond moments, covalent radii or bond energies, is accepted, the validity somewhat large extent the number of atomic parameters in order to take into account the great diversity of such environments. Consequently, a nearly equivalent method to consider the existing atoms in a network of specific chemical bonds is to extend Eq.…”

Section: Methodsmentioning

confidence: 99%

Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation

Duchowicz¹,

Castro²

2001

Arkivoc

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We present an improved atom equivalents method for converting Density Functional Theory energies calculated on molecular mechanics structures to enthalpies of formation.The introduction of bond parameters to an original sent of atom parameters yields a sensible improvement of the enthalpy predictions. The comparison with other similar approaches shows that our present method is a rather better calculation scheme. Some further possible improvements are pointed out.

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Transferability of pseudopotentials

Cited by 123 publications

References 8 publications

Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation

Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation

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