Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Efficient ab initio auxiliary-field quantum Monte Carlo calculations in
  Gaussian bases via low-rank tensor decomposition   We describe an algorithm to reduce the cost of auxiliary-field quantum Monte
Carlo (AFQMC) calculations for the electronic structure problem. The technique
uses a nested low-rank factorization of the electron repulsion integral (ERI).
While the cost of conventional AFQMC calculations in Gaussian bases scales as
$\mathcal{O}(N^4)$ where $N$ is the size of the basis, we show that
ground-state energies can be computed through tensor decomposition with reduced
memory requirements and sub-quartic scaling. The algorithm is applied to
hydrogen chains and square grids, water clusters, and hexagonal BN. In all
cases we observe significant memory savings and, for larger systems, reduced,
sub-quartic simulation time.

14
The categories of this paper are: math-ph
21
The categories of this paper are: adap-org
27
The categories of this paper are: comp-gas
19
The categories of this paper are: eess
29
The categories of this paper are: funct-an
1
The categories of this paper are: cs
18
The categories of this paper are: econ
36
The categories of this paper are: cmp-lg
2
The categories of this paper are: math
32
The categories of this paper are: atom-ph
10
The categories of this paper are: q-bio
35
The categories of this paper are: mtrl-th
23
The categories of this paper are: solv-int
20
The categories of this paper are: acc-phys
8
The categories of this paper are: hep-ex
33
The categories of this paper are: plasm-ph