Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Imaginary-time time-dependent density functional theory and its
  application for robust convergence of electronic states   Reliable and robust convergence to the electronic ground state within density
functional theory (DFT) Kohn-Sham (KS) calculations remains a thorny issue in
many systems of interest. In such cases, charge sloshing can delay or
completely hinder the convergence. Here, we use an approach based on
transforming the time-dependent DFT equations to imaginary time, followed by
imaginary-time evolution, as a reliable alternative to the self-consistent
field (SCF) procedure for determining the KS ground state. We discuss the
theoretical and technical aspects of this approach and show that the KS ground
state should be expected to be the long-imaginary-time output of the evolution,
independent of the exchange-correlation functional or the level of theory used
to simulate the system. By maintaining self-consistency between the
single-particle wavefunctions and the electronic density throughout the
determination of the stationary state, our method avoids the typical
difficulties encountered in SCF. To demonstrate dependability of our approach,
we apply it to selected systems which struggle to converge with SCF schemes. In
addition, through the van Leeuwen theorem, we affirm the physical
meaningfulness of imaginary time TDDFT, justifying its use in certain topics of
statistical mechanics such as in computing imaginary time path integrals.

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The categories of this paper are: plasm-ph
13
The categories of this paper are: quant-ph
1
The categories of this paper are: cs
9
The categories of this paper are: nlin
11
The categories of this paper are: hep-lat
15
The categories of this paper are: nucl-ex
2
The categories of this paper are: math
0
The categories of this paper are: hep-ph
17
The categories of this paper are: q-fin
22
The categories of this paper are: chao-dyn
16
The categories of this paper are: stat
26
The categories of this paper are: bayes-an
18
The categories of this paper are: econ
21
The categories of this paper are: adap-org
24
The categories of this paper are: dg-ga
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The categories of this paper are: ao-sci