Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods

@article{Motta2017TowardsTS,
  title={Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods},
  author={Mario Motta and David M. Ceperley and Garnet Kin-Lic Chan and John A. Gomez and Emanuel Gull and Sheng Guo and Carlos A. Jim{\'e}nez-Hoyos and Tran Nguyen Lan and Jia Li and Fengjie Ma and Andrew J. Millis and Nikolay V. Prokof’ev and Ushnish Ray and Gustavo E. Scuseria and Sandro Sorella and Edwin Miles Stoudenmire and Qiming Sun and Igor S. Tupitsyn and Steven R. White and Dominika Zgid and Shiwei Zhang},
  journal={Bulletin of the American Physical Society},
  year={2017}
}
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and validation. Approaches for reaching the continuous space limit and the thermodynamic limit are investigated, proposed, and tested. The detailed comparisons provide a benchmark for assessing the current state of the art in many-body computation, and for the development of new methods. The ground-state energy per atom… 

Atomization of correlated molecular-hydrogen chain: A fully microscopic variational Monte Carlo solution

We discuss electronic properties and their evolution for the linear chain of $H_2$ molecules in the presence of a uniform external force $f$ acting along the chain. The system is described by an

A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures

Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials

Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians

A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides, resulting in experiment-free reference values to assess the accuracy of modern emerging and scalable approaches to the many-electron problem.

The Ground State Electronic Energy of Benzene.

We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground-state energy of the benzene molecule in a standard

Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases

Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab

Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen

Developing accurate and computationally efficient methods to calculate the electronic structure and total energy of correlated-electron materials has been a very challenging task in condensed matter

Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations

We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte

The Rich Inner Life of the Hydrogen Chain

I n nature, remarkable effects emerge in systems composed of many interacting particles. The interactions cause correlations between the particles in space and time that cannot be described within a

The performance of CIPSI on the ground state electronic energy of benzene.

The performance of the configuration interaction using a perturbative selection made iteratively method on the non-relativistic frozen-core correlation energy of the benzene molecule in the cc-pVDZ basis is reported.
...

References

SHOWING 1-10 OF 107 REFERENCES

Strong correlation in hydrogen chains and lattices using the variational two-electron reduced density matrix method.

The variational 2-RDM method was shown to capture the metal-to-insulator transition and dissociation behavior accurately for all systems and demonstrates that even for 1.0 A bond distances the presence of strong electron correlation requires a multireference method.

Assessing weak hydrogen binding on Ca+ centers: an accurate many-body study with large basis sets.

The phaseless auxiliary-field quantum Monte Carlo method is used to accurately predict the binding energy of Ca(+)-4H(2) using the largest correlation-consistent Gaussian type basis sets available, up to cc-pCV5Z for Ca, to accurately extrapolate to the complete basis limit.

Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms

Numerical results for ground-state and excited-state properties (energies, double occupancies, and Matsubara-axis self-energies) of the single-orbital Hubbard model on a two-dimensional square

Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians.

A combination of a downfolding many-body approach with auxiliary-field quantum Monte Carlo (AFQMC) calculations for extended systems to calculate the equation of state of cubic BN under ultrahigh pressure, and determine the spin gap in NiO, a challenging prototypical material with strong electron correlation effects.

Basis-set convergence of correlated calculations on water

The basis-set convergence of the electronic correlation energy in the water molecule is investigated at the second-order Mo/ller–Plesset level and at the coupled-cluster singles-and-doubles level

Variational energy functionals tested on atoms

It was recently proposed to use variational functionals based on many-body perturbation theory for the calculation of the total energies of many-electron systems. The accuracy of such functionals

Application of systematic sequences of wave functions to the water dimer

A systematic series of calculations encompassing a wide range of basis sets and correlated methods has been used to estimate the complete basis set, full CI hydrogen bond strength in the water dimer

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule.

A new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function are introduced, in order to drastically reduce the number of variational parameters.

Bond breaking with auxiliary-field quantum Monte Carlo.

This work examines bond stretching in the well-studied molecules BH and N(2) and in the H(50) chain and studies the use of multiple-determinant trial wave functions from multiconfiguration self-consistent-field calculations.

CRYSTAL14: A program for the ab initio investigation of crystalline solids

The capabilities of the Crystal14 program are presented, and the improvements made with respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses a Gaussian-type
...