Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Non-orthogonal determinants in multi-Slater-Jastrow trial wave functions
  for fixed-node diffusion Monte Carlo   The accuracy and efficiency of ab-initio quantum Monte Carlo (QMC) algorithms
benefits greatly from compact variational trial wave functions that accurately
reproduce ground state properties of a system. We investigate the possibility
of using multi-Slater-Jastrow trial wave functions with non-orthogonal
determinants by optimizing identical single particle orbitals independently in
separate determinants. As a test case, we compute variational and fixed-node
diffusion Monte Carlo (FN-DMC) energies of a C$_2$ molecule. For a given
multi-determinant expansion, we find that this non-orthogonal orbital
optimization results in a consistent improvement in the variational energy and
the FN-DMC energy on the order of a few tenths of an eV. Our calculations
indicate that trial wave functions with non-orthogonal determinants can improve
computed energies in a QMC calculation when compared to their orthogonal
counterparts.

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The categories of this paper are: q-alg
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The categories of this paper are: chao-dyn
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The categories of this paper are: dg-ga
5
The categories of this paper are: gr-qc
11
The categories of this paper are: hep-lat
32
The categories of this paper are: atom-ph
13
The categories of this paper are: quant-ph
25
The categories of this paper are: patt-sol
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The categories of this paper are: cmp-lg
9
The categories of this paper are: nlin
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The categories of this paper are: eess
2
The categories of this paper are: math
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The categories of this paper are: hep-ph
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The categories of this paper are: cs
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The categories of this paper are: mtrl-th
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The categories of this paper are: supr-con