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News
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- | Genovese et al. have published a paper in `J. Chem. Theory Comput. in press (2020) `_.
- | We have published a TurboRVB review paper in `J. Chem. Phys. 152, 204121 (2020) `_.
- | K. Nakano et al. have published a paper in `Phys. Rev. B 101, 155106 (2020) `_.
- | K. Nakano et al. have published a paper in `J. Chem. Theory Comput. 15, 4044–4055 (2019) `_.
- | C. Genovese et al. have published a paper in `J. Chem. Phys. 150, 084102 (2019) `_.
- | You can see all news from :doc:`here <_sources/98website/01News>`.
.. -old news should be commented manually
Features
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TurboRVB is a computational package for 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, capable of describing several materials with very high accuracy, even when standard
mean-field approaches (e.g., density functional theory (DFT)) fail.
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. Therefore, its application to large systems is computationally feasible.
The WF is expanded in a localized basis set. Several basis set
functions are implemented, such as Gaussian, Slater, and mixed types, with no restriction on the choice of their contraction.
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 (Jastrow and
antisymmetric parts together) is made possible thanks to
state-of-the-art stochastic algorithms for energy minimization.
In the optimization procedure, the first guess can be obtained at the mean-field level by a built-in DFT driver.
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.
When you publish a paper using TurboRVB, please cite the following paper(s).
- `TurboRVB: a many-body toolkit for ab initio electronic simulations by quantum Monte Carlo `_
| K. Nakano, C. Attaccalite, M. Barborini, L. Capriotti, M. Casula, E. Coccia, M. Dagrada, Y. Luo, G. Mazzola, A. Zen, and S. Sorella, *J. Chem. Phys.* 152, 204121 (2020).
.. toctree::
:maxdepth: 1
:caption: Contents:
_sources/98website/01News.rst
_sources/98website/02Developers.rst
_sources/98website/03Source_code.rst
_sources/98website/04Publications.rst
_sources/98website/05PhD_Thesis.rst
_sources/98website/06Presentations.rst
_sources/98website/07Basis_set_and_Pseudopotentials.rst
_sources/98website/08Lecture_Notes.rst
_sources/98website/09Useful_Links.rst
..
* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`