Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Efficient Formulation of Ab Initio Quantum Embedding in Periodic
  Systems: Dynamical Mean-Field Theory   We present an efficient ab initio dynamical mean-field theory (DMFT)
implementation for quantitative simulations in solids. Our DMFT scheme employs
ab initio Hamiltonians defined for impurities comprising the full unit cell or
a supercell of atoms and for realistic quantum chemical basis sets. We avoid
double counting errors by using Hartree-Fock as the low-level theory. Intrinsic
and projected atomic orbitals (IAO+PAO) are chosen as the local embedding
basis, facilitating numerical bath truncation. Using an efficient integral
transformation and coupled-cluster Green's function (CCGF) impurity solvers, we
are able to handle embedded impurity problems with several hundred orbitals. We
apply our ab initio DMFT approach to study a hexagonal boron nitride monolayer,
crystalline silicon, and nickel oxide in the antiferromagnetic phase, with up
to 104 and 78 impurity orbitals in spin-restricted and unrestricted cluster
DMFT calculations and over 100 bath orbitals. We show that our scheme produces
accurate spectral functions compared to both benchmark periodic coupled-cluster
computations and experimental spectra.

29
The categories of this paper are: funct-an
20
The categories of this paper are: acc-phys
19
The categories of this paper are: eess
16
The categories of this paper are: stat
27
The categories of this paper are: comp-gas
6
The categories of this paper are: astro-ph
24
The categories of this paper are: dg-ga
21
The categories of this paper are: adap-org
1
The categories of this paper are: cs
26
The categories of this paper are: bayes-an
31
The categories of this paper are: ao-sci
14
The categories of this paper are: math-ph
0
The categories of this paper are: hep-ph
25
The categories of this paper are: patt-sol
15
The categories of this paper are: nucl-ex
33
The categories of this paper are: plasm-ph