406 research outputs found
Local and non-local correlations in Topological Insulators and Weyl Semimetals
In the context of solid state physics, topological insulators and semimetals show nontrivial conduction properties and responses as a consequence of the peculiarities of their band structure. Recently, the study of the interplay between strong electronic interaction and topology has uncovered a series of novel phenomena. In this thesis we study, in the framework of Dynamical Mean-Field Theory, the effects of correlation on a microscopic Weyl semimetal model derived from the Bernevig-Hughes-Zhang Hamiltonian, uncovering a discontinuous topological phase transition with nonlocal annihilation of the gapless Weyl points. We also study the role of nonlocal correlation effects on the two-dimensional BHZ model, assessing the possible modifications they provide to the local DMFT picture
W=0 pairing in Hubbard and related models of low-dimensional superconductors
Lattice Hamiltonians with on-site interaction have W=0 solutions, that
is, many-body {\em singlet} eigenstates without double occupation. In
particular, W=0 pairs give a clue to understand the pairing force in repulsive
Hubbard models. These eigenstates are found in systems with high enough
symmetry, like the square, hexagonal or triangular lattices. By a general
theorem, we propose a systematic way to construct all the W=0 pairs of a given
Hamiltonian. We also introduce a canonical transformation to calculate the
effective interaction between the particles of such pairs. In geometries
appropriate for the CuO planes of cuprate superconductors, armchair
Carbon nanotubes or Cobalt Oxides planes, the dressed pair becomes a bound
state in a physically relevant range of parameters. We also show that W=0 pairs
quantize the magnetic flux like superconducting pairs do. The pairing mechanism
breaks down in the presence of strong distortions. The W=0 pairs are also the
building blocks for the antiferromagnetic ground state of the half-filled
Hubbard model at weak coupling. Our analytical results for the
Hubbard square lattice, compared to available numerical data, demonstrate that
the method, besides providing intuitive grasp on pairing, also has quantitative
predictive power. We also consider including phonon effects in this scenario.
Preliminary calculations with small clusters indicate that vector phonons
hinder pairing while half-breathing modes are synergic with the W=0 pairing
mechanism both at weak coupling and in the polaronic regime.Comment: 42 pages, Topical Review to appear in Journal of Physics C: Condensed
Matte
EDIpack: A parallel exact diagonalization package for quantum impurity problems
We present EDIpack, an exact diagonalization package to solve generic quantum
impurity problems. The algorithm, based on a generalization of the look-up
method introduced by Lin and Gubernatis, enables a massively parallel execution
of the matrix-vector linear operations required by Lanczos and Arnoldi
algorithms. We show that a suitable Fock basis organization is crucial to
optimize the inter-processors communication in distributed memory setup and,
thus, to reach sub-linear scaling in sufficiently large systems. We discuss the
algorithm in details, indicating how to deal with multiple-orbitals and
electron-phonon coupling. Finally, we detail the download, installation and
functioning of this package.Comment: 33 pages, 6 figure
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
Computational models are an essential tool for the design, characterization,
and discovery of novel materials. Hard computational tasks in materials science
stretch the limits of existing high-performance supercomputing centers,
consuming much of their simulation, analysis, and data resources. Quantum
computing, on the other hand, is an emerging technology with the potential to
accelerate many of the computational tasks needed for materials science. In
order to do that, the quantum technology must interact with conventional
high-performance computing in several ways: approximate results validation,
identification of hard problems, and synergies in quantum-centric
supercomputing. In this paper, we provide a perspective on how quantum-centric
supercomputing can help address critical computational problems in materials
science, the challenges to face in order to solve representative use cases, and
new suggested directions.Comment: 60 pages, 14 figures; comments welcom
Roadmap on Electronic Structure Codes in the Exascale Era
Electronic structure calculations have been instrumental in providing many
important insights into a range of physical and chemical properties of various
molecular and solid-state systems. Their importance to various fields,
including materials science, chemical sciences, computational chemistry and
device physics, is underscored by the large fraction of available public
supercomputing resources devoted to these calculations. As we enter the
exascale era, exciting new opportunities to increase simulation numbers, sizes,
and accuracies present themselves. In order to realize these promises, the
community of electronic structure software developers will however first have
to tackle a number of challenges pertaining to the efficient use of new
architectures that will rely heavily on massive parallelism and hardware
accelerators. This roadmap provides a broad overview of the state-of-the-art in
electronic structure calculations and of the various new directions being
pursued by the community. It covers 14 electronic structure codes, presenting
their current status, their development priorities over the next five years,
and their plans towards tackling the challenges and leveraging the
opportunities presented by the advent of exascale computing.Comment: Submitted as a roadmap article to Modelling and Simulation in
Materials Science and Engineering; Address any correspondence to Vikram
Gavini ([email protected]) and Danny Perez ([email protected]
Roadmap on Electronic Structure Codes in the Exascale Era
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing
ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory
We introduce the unification of dynamical mean field theory (DMFT) and
linear-scaling density functional theory (DFT), as recently implemented in
ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can
account for strongly correlated electronic behavior while simultaneously
including the effects of the environment, making it ideally suited for studying
complex and heterogeneous systems containing transition metals and lanthanides,
such as metalloproteins. We systematically introduce the necessary formalism,
which must account for the non-orthogonal basis set used by ONETEP. In order to
demonstrate the capabilities of this code, we apply it to carbon
monoxide-ligated iron porphyrin and explore the distinctly quantum-mechanical
character of the iron electrons during the process of photodissociation.Comment: Contains 46 pages and 12 figures, including 5 pages of supplementary
materia
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