Pseudopotential and all‐electron atomic core size scales
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چکیده
Articles you may be interested in Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations Theoretical investigation of the alkaline-earth dihydrides from relativistic all-electron, pseudopotential, and density-functional study The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH Core‐electron binding energies from self‐consistent field molecular orbital theory using a mixture of all‐electron real atoms and valence‐electron model atoms
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Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13–15 elements
New correlation consistent-like basis sets have been developed for the post-d group 13–15 elements ~Ga–As, In–Sb, Tl–Bi! employing accurate, small-core relativistic pseudopotentials. The resulting basis sets, which are denoted cc-pVnZ-PP, are appropriate for valence electron correlation and range in size from (8s7p7d)/@4s3p2d# for the cc-pVDZ-PP to (16s13p12d3 f 2g1h)/ @7s7p5d3 f 2g1h# for the ...
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The time-dependent local-density approximation (TDLDA) is shown to remain accurate in describing the atomic response of group IB elements under the additional approximation of using pseudopotentials to treat the effects of core electrons. This extends the work of Zangwill and Soven who showed the utility of the all-electron TDLDA in the atomic response problem.
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Excitonic spectra are calculated for free-standing, surface passivated InAs quantum dots using atomic pseudopotentials for the single-particle states and screened Coulomb interactions for the two-body terms. We present an analysis of the single particle states involved in each excitation in terms of their angular momenta and Bloch-wave parentage. We find that (i) in agreement with other pseudop...
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Mixed quantum/classical (MQC) simulations treat the majority of a system classically and reserve quantum mechanics only for a few degrees of freedom that actively participate in the chemical process(es) of interest. In MQC calculations, the quantum and classical degrees of freedom are coupled together using pseudopotentials. Although most pseudopotentials are developed empirically, there are me...
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The spin-polarization at the V~001! surface has been studied by using different local @local spin-density approximation ~LSDA!# and semilocal @generalized gradient approximation ~GGA#! approximations to the exchange-correlation potential of DFT within two ab initio methods: the all-electron tight-binding linear muffin-tin orbital atomic-sphere approximation and the pseudopotential linear combin...
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