Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Charge-transfer excited states: Seeking a balanced and efficient wave
  function ansatz in variational Monte Carlo   We present a simple and efficient wave function ansatz for the treatment of
excited charge-transfer states in real-space quantum Monte Carlo methods. Using
the recently-introduced variation-after-response method [J. Chem. Phys. 145,
081103 (2016)], this ansatz allows a crucial orbital optimization step to be
performed beyond a configuration interaction singles expansion, while only
requiring calculation of two Slater determinant objects. We demonstrate this
ansatz for the illustrative example of the stretched LiF molecule, for a range
of excited states of formaldehyde, and finally for the more challenging
ethylene-tetrafluoroethylene molecule.

7
The categories of this paper are: hep-th
21
The categories of this paper are: adap-org
10
The categories of this paper are: q-bio
2
The categories of this paper are: math
16
The categories of this paper are: stat
14
The categories of this paper are: math-ph
29
The categories of this paper are: funct-an
0
The categories of this paper are: hep-ph
30
The categories of this paper are: q-alg
19
The categories of this paper are: eess
34
The categories of this paper are: chem-ph
23
The categories of this paper are: solv-int
9
The categories of this paper are: nlin
17
The categories of this paper are: q-fin
32
The categories of this paper are: atom-ph
4
The categories of this paper are: cond-mat