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Performance of effective core potentials for density functional calculations on 3d transition metals
Xuefei Xu,
Donald G. Truhlar
Chemistry (Twin Cities)
Research output
:
Contribution to journal
›
Article
›
peer-review
57
Scopus citations
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Engineering & Materials Science
Density functional theory
100%
Transition metals
98%
Electrons
47%
Set theory
21%
Ground state
20%
Atoms
13%
Excitation energy
11%
Oxygen
10%
Hydrogen
10%
Metals
8%
Discrete Fourier transforms
7%
Chemical Compounds
Error
50%
Transition Element
48%
Relativistic Calculation
28%
Ground State
26%
Dissociation
24%
Hartree-Fock Calculation
20%
Hydrogen
16%
Dioxygen
16%
Energy
15%
Metal
15%
Valence
14%
Density Functional Theory
10%
Physics & Astronomy
transition metals
55%
functionals
40%
performance
29%
electrons
17%
dissociation
14%
ground state
8%
hydrogen
7%
oxygen
7%
metals
6%
atoms
6%
energy
5%
trends
4%
valence
4%
gradients
3%
approximation
3%
excitation
2%