Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: An Anderson Impurity Model for Efficient Sampling of Adiabatic Potential
  Energy Surfaces of Transition Metal Complexes   We present a model intended for rapid sampling of ground and excited state
potential energy surfaces for first-row transition metal active sites. The
method is computationally inexpensive and is suited for dynamics simulations
where (1) adiabatic states are required "on-the-fly" and (2) the primary source
of the electronic coupling between the diabatic states is the perturbative
spin-orbit interaction among the 3d electrons. The model Hamiltonian we develop
is a variant of the Anderson impurity model and achieves efficiency through a
physically motivated basis set reduction based on the large value of the d-d
Coulomb interaction U_{d} and a Lanczos matrix diagonalization routine to solve
for eigenvalues. The model parameters are constrained by fits to the partial
density of states (PDOS) obtained from ab initio density functional theory
calculations. For a particular application of our model we focus on
electron-transfer occuring between cobalt ions solvated by ammonium,
incorporating configuration interaction between multiplet states for both metal
ions. We demonstrate the capability of the method to efficiently calculate
adiabatic potential energy surfaces and the electronic coupling factor we have
calculated compares well to previous calculations and experiment.

8
The categories of this paper are: hep-ex
25
The categories of this paper are: patt-sol
13
The categories of this paper are: quant-ph
4
The categories of this paper are: cond-mat
21
The categories of this paper are: adap-org
7
The categories of this paper are: hep-th
23
The categories of this paper are: solv-int
31
The categories of this paper are: ao-sci
0
The categories of this paper are: hep-ph
35
The categories of this paper are: mtrl-th
18
The categories of this paper are: econ
15
The categories of this paper are: nucl-ex
36
The categories of this paper are: cmp-lg
10
The categories of this paper are: q-bio
12
The categories of this paper are: nucl-th
26
The categories of this paper are: bayes-an