Is Band better than ADF? The core of the issue
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1 Is Band better than ADF? The core of the issue
2 Introduction
3 Introduction What is Band?
4 Introduction What is Band? Slightly different basis set for ADF/Band
5 Introduction What is Band? Slightly different basis set for ADF/Band Atomic sub shells
6 Introduction What is Band? Slightly different basis set for ADF/Band Atomic sub shells Numerical atomic orbitals
7 Introduction What is Band? Slightly different basis set for ADF/Band Atomic sub shells Numerical atomic orbitals Properties Energy A tensor / finite nucleus Density at nucleus
8 Band: 1D, 2D, 3D
9 Band: 1D, 2D, 3D 1D: double wall imogolite tube
10 Band: 1D, 2D, 3D 1D: double wall imogolite tube 2D: Dye in solution on TiO2
11 Band: 1D, 2D, 3D 1D: double wall imogolite tube 2D: Dye in solution on TiO2 3D:OLED material
12 Key difference ADF Band Basis STO STO+NAO
13 Atomic Sub Shells Sub Shells (n,l) H-He Li-Be B-Ne Na-Mg Al-Ar K-Ca Sc-Zn 1s 1s,2s 1s,2s,2p [Ne],3s [Ne],3s,3p [Ar],4s [Ar],4s,3d
14 AO Basis Set
15 AO Basis Set Related to sub shells (n,l-combination).
16 AO Basis Set Related to sub shells (n,l-combination). Single-ζ: one radial function per subshell
17 AO Basis Set Related to sub shells (n,l-combination). Single-ζ: one radial function per subshell Double-ζ : two radial functions per subshell
18 AO Basis Set Related to sub shells (n,l-combination). Single-ζ: one radial function per subshell Double-ζ : two radial functions per subshell Polarization: something with higher l
19 AO Basis Set Related to sub shells (n,l-combination). Single-ζ: one radial function per subshell Double-ζ : two radial functions per subshell Polarization: something with higher l User: SZ<DZ<TZP<TZ2P<QZ4P
20 Numerical Basis nlm = R nl (r) Y lm ( )
21 Numerical Basis nlm = R nl (r) Y lm ( ) Radial part is STO or NAO
22 Numerical Basis nlm = R nl (r) Y lm ( ) Radial part is STO or NAO NAO: solution of spherical atom on grid: dirac subroutine
23 Numerical Basis nlm = R nl (r) Y lm ( ) Radial part is STO or NAO NAO: solution of spherical atom on grid: dirac subroutine Very good approximation for core functions (and valence core wiggles?)
24 Mixed STO/NAO basis
25 Mixed STO/NAO basis Polarization: always STO
26 Mixed STO/NAO basis Polarization: always STO SZ: replace STO with NAO
27 Mixed STO/NAO basis Polarization: always STO SZ: replace STO with NAO DZ: replace most diffuse STO
28 Mixed STO/NAO basis Polarization: always STO SZ: replace STO with NAO DZ: replace most diffuse STO TZ: replace central STO
29 Mixed STO/NAO basis Polarization: always STO SZ: replace STO with NAO DZ: replace most diffuse STO TZ: replace central STO QZ: replace STO with most overlap
30 In short
31 In short ADF: STO functions
32 In short ADF: STO functions Band: Mixture of NAO and STOs
33 In short ADF: STO functions Band: Mixture of NAO and STOs Which one performs better?
34 Properties
35 Total Energy... Rb2 molecule ADF Band
36 Total Energy... Rb2 molecule ADF Band
37 Total Energy... Rb2 molecule ADF Band
38 Total Energy... Rb2 molecule ADF Band
39 Total Energy... Rb2 molecule ADF Band
40 ...Bond Energy Rb2 molecule Band ADF
41 A-tensor Au atom Band ADF
42 A-tensor Au atom Band ADF
43 A-tensor Au atom Band ADF
44 A-tensor Au atom Band ADF
45 A-tensor Au atom Band ADF
46 Nuclear models in Band
47 Nuclear models in Band Visscher-Dyall radii
48 Nuclear models in Band Visscher-Dyall radii Simple: affects only dirac
49 Nuclear models in Band Visscher-Dyall radii Simple: affects only dirac Implemented: gaussian and homogeneous
50 Finite nucleus effect Au Band ADF
51 Density at Nucleus Au2 molecule Band ADF
52 Density at Nucleus Au2 molecule Band ADF
53 Density at Nucleus Au2 molecule Band ADF
54 Density at Nucleus Au2 molecule Band ADF
55 Density change at Nucl. Of Au in AuH and Au2 molecule ADF Band
56 Conclusions
57 Conclusions NAOs good for core properties of heavy elements
58 Conclusions NAOs good for core properties of heavy elements Better for total energy (not bond energy)
59 Conclusions NAOs good for core properties of heavy elements Better for total energy (not bond energy) Better for absolute density at nucleus (difference: special basis sets needed)
60 Conclusions NAOs good for core properties of heavy elements Better for total energy (not bond energy) Better for absolute density at nucleus (difference: special basis sets needed) Mixed NAO/STO basis: no panacea (good alternative)
61 Thank You
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