Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: TurboRVB: a many-body toolkit for {\it ab initio} electronic simulations
  by quantum Monte Carlo   TurboRVB is a computational package for {\it ab initio} Quantum Monte Carlo
(QMC) simulations of both molecular and bulk electronic systems. The code
implements two types of well established QMC algorithms: Variational Monte
Carlo (VMC), and Diffusion Monte Carlo in its robust and efficient lattice
regularized variant. A key feature of the code is the possibility of using
strongly correlated many-body wave functions. The electronic wave function (WF)
is obtained by applying a Jastrow factor, which takes into account dynamical
correlations, to the most general mean-field ground state, written either as an
antisymmetrized geminal product with spin-singlet pairing, or as a Pfaffian,
including both singlet and triplet correlations. This wave function can be
viewed as an efficient implementation of the so-called resonating valence bond
(RVB) ansatz, first proposed by L. Pauling and P. W. Anderson in quantum
chemistry and condensed matter physics, respectively. The RVB ansatz
implemented in TurboRVB has a large variational freedom, including the Jastrow
correlated Slater determinant as its simplest, but nontrivial case. Moreover,
it has the remarkable advantage of remaining with an affordable computational
cost, proportional to the one spent for the evaluation of a single Slater
determinant. The code implements the adjoint algorithmic differentiation that
enables a very efficient evaluation of energy derivatives, comprising the ionic
forces. Thus, one can perform structural optimizations and molecular dynamics
in the canonical NVT ensemble at the VMC level. For the electronic part, a full
WF optimization is made possible thanks to state-of-the-art stochastic
algorithms for energy minimization. The code has been efficiently parallelized
by using a hybrid MPI-OpenMP protocol, that is also an ideal environment for
exploiting the computational power of modern GPU accelerators.

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The categories of this paper are: math
20
The categories of this paper are: acc-phys
29
The categories of this paper are: funct-an
25
The categories of this paper are: patt-sol
35
The categories of this paper are: mtrl-th
33
The categories of this paper are: plasm-ph
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The categories of this paper are: eess
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The categories of this paper are: astro-ph
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The categories of this paper are: adap-org
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The categories of this paper are: hep-th
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The categories of this paper are: bayes-an
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The categories of this paper are: comp-gas
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The categories of this paper are: q-bio
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The categories of this paper are: nucl-ex
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The categories of this paper are: econ
37
The categories of this paper are: supr-con