Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Exciting determinants in Quantum Monte Carlo: Loading the dice with
  fast, low memory weights   High-quality excitation generators are crucial to the effectiveness of
Coupled cluster Monte Carlo (CCMC) and full configuration interaction Quantum
Monte Carlo (FCIQMC) calculations. The heat bath sampling of Holmes et al. [A.
A. Holmes, H. J. Changlani, and C. J. Umrigar, J. Chem. Theory Comput. 12, 1561
(2016)] dramatically increases the efficiency of the spawn step of such
algorithms but requires memory storage scaling quartically with system size
which can be prohibitive for large systems. Alavi et al. [S. D. Smart, G. H.
Booth, and A. Alavi, unpublished] then approximated these weights with weights
based on Cauchy--Schwarz-like inequalities calculated on-the-fly. While
reducing the memory cost, this algorithm scales linearly in system size
computationally. We combine both these ideas with the single reference nature
of many systems, and introduce a spawn-sampling algorithm that has low memory
requirements (quadratic in basis set size) compared to the heat bath algorithm
and only scales either independently of system size (CCMC) or linearly in the
number of electrons (FCIQMC). On small water chains with localized orbitals, we
show that it is equally efficient as the other excitation generators. As the
system gets larger, it converges faster than the on-the-fly weight algorithm,
while having a much more favourable memory scaling than the heat bath
algorithm.

1
The categories of this paper are: cs
35
The categories of this paper are: mtrl-th
23
The categories of this paper are: solv-int
29
The categories of this paper are: funct-an
7
The categories of this paper are: hep-th
27
The categories of this paper are: comp-gas
14
The categories of this paper are: math-ph
6
The categories of this paper are: astro-ph
17
The categories of this paper are: q-fin
37
The categories of this paper are: supr-con
33
The categories of this paper are: plasm-ph
20
The categories of this paper are: acc-phys
15
The categories of this paper are: nucl-ex
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The categories of this paper are: quant-ph
34
The categories of this paper are: chem-ph
19
The categories of this paper are: eess