Claudia Draxl

I

α I

β

I

J. C. Slater, Phys. Rev. 51, 834 (1937) Adv. Quant. Chem. 1, 35 (1964)

α

basis continuous at sphere boundary RMT

solutions of the radial Schrödinger equation

basis continuous in value and slope at RMT

O. K. Andersen, Phys. Rev. B 12, 3060 (1975) D. D. Kölling and G. O. Arbman, J. Phys. F 5, 2041 (1975)

energy parameter

I

α

basis continuous up to 2nd derivative

D. J. Singh and H. Krakauer, Phys. Rev. B 43, 1441 (1991)

different energy parameters

α

Ce

D. J. Singh, Phys. Rev. B 43, 6388 (1991)

&

α

Mo

D. J. Singh, PRB 43, 6388 (1991)

E. Sjöstedt, L. Nordström, and D. J. Singh, Solid State Commun. 114, 15 (2000)

α

& fixed

G. Madsen et al., PRB 64, 195134 (2001)

Ce

E. Sjöstedt, L. Nordström, and D. J. Singh, Solid State Commun. 114, 15 (2000)

I α

I α

confined in the sphere

delocalized

localized, but not confined

RMT, radial mesh core / semicore / valence matching order

… <sp chemicalSymbol="Li" name="lithium" z="-3.00000" mass="12652.66897"> <muffinTin rmin="0.115470E-05" radius="1.7000" rinf="46.2264" radialmeshPoints="300"/>

<atomicState n="1" l="0" kappa="1" occ="2.00000" core="false"/> <atomicState n="2" l="0" kappa="1" occ="1.00000" core="false"/> …

… <basis order="2">

<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/> <wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/> <exception l="0">

<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/> </exception>

<exception l="1"> <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>

<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> </exception>

…

… <lorb l="0"> <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="0" trialEnergy="-1.8034"searchE="true"/> </lorb>

</basis> </sp>

…

… <basis order="1">

<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/> <exception l="0">

<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> </exception> <exception l="1">

<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> </exception>

</basis>

…

… <lorb l="0"> <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/> </lorb> <lorb l="1"> <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/> </lorb> <lorb l="0"> <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/> <wf matchingOrder="0" trialEnergy="-1.8034" searchE="true"/> </lorb> </sp>

…