Multi-scale approach for the prediction of atomic scale properties
- URL: http://arxiv.org/abs/2008.12122v2
- Date: Mon, 31 Aug 2020 09:35:04 GMT
- Title: Multi-scale approach for the prediction of atomic scale properties
- Authors: Andrea Grisafi and Jigyasa Nigam and Michele Ceriotti
- Abstract summary: Locality underlies machine-learning schemes that predict quantum mechanical observables.
One of the main shortcomings of these approaches is their inability to capture physical effects.
We show how to build a multi-scale scheme that combines in the same framework local and non-local information.
- Score: 0.0
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: Electronic nearsightedness is one of the fundamental principles governing the
behavior of condensed matter and supporting its description in terms of local
entities such as chemical bonds. Locality also underlies the tremendous success
of machine-learning schemes that predict quantum mechanical observables -- such
as the cohesive energy, the electron density, or a variety of response
properties -- as a sum of atom-centred contributions, based on a short-range
representation of atomic environments. One of the main shortcomings of these
approaches is their inability to capture physical effects, ranging from
electrostatic interactions to quantum delocalization, which have a long-range
nature. Here we show how to build a multi-scale scheme that combines in the
same framework local and non-local information, overcoming such limitations. We
show that the simplest version of such features can be put in formal
correspondence with a multipole expansion of permanent electrostatics. The
data-driven nature of the model construction, however, makes this simple form
suitable to tackle also different types of delocalized and collective effects.
We present several examples that range from molecular physics, to surface
science and biophysics, demonstrating the ability of this multi-scale approach
to model interactions driven by electrostatics, polarization and dispersion, as
well as the cooperative behavior of dielectric response functions.
Related papers
- Interpolating many-body wave functions for accelerated molecular dynamics on the near-exact electronic surface [0.0]
We develop a scheme for the correlated many-electron state through the space of atomic configurations.
We demonstrate provable convergence to near-exact potential energy surfaces for subsequent dynamics.
We combine this with modern electronic structure approaches to systematically resolve molecular dynamics trajectories.
arXiv Detail & Related papers (2024-02-16T22:03:37Z) - Ab initio calculations of quantum light-matter interactions in general
electromagnetic environments [0.0]
We present the first method which can quantitatively describe both the electronic system and general electromagnetic environments from first principles.
Our work is a step towards parameter-free ab initio calculations for strongly coupled quantum light-matter systems.
arXiv Detail & Related papers (2023-05-03T19:22:33Z) - Tuning long-range fermion-mediated interactions in cold-atom quantum
simulators [68.8204255655161]
Engineering long-range interactions in cold-atom quantum simulators can lead to exotic quantum many-body behavior.
Here, we propose several tuning knobs, accessible in current experimental platforms, that allow to further control the range and shape of the mediated interactions.
arXiv Detail & Related papers (2022-03-31T13:32:12Z) - Accessing the topological Mott insulator in cold atom quantum simulators
with realistic Rydberg dressing [58.720142291102135]
We investigate a realistic scenario for the quantum simulation of such systems using cold Rydberg-dressed atoms in optical lattices.
We perform a detailed analysis of the phase diagram at half- and incommensurate fillings, in the mean-field approximation.
We furthermore study the stability of the phases with respect to temperature within the mean-field approximation.
arXiv Detail & Related papers (2022-03-28T14:55:28Z) - Photon-mediated interactions near a Dirac photonic crystal slab [68.8204255655161]
We develop a theory of dipole radiation near photonic Dirac points in realistic structures.
We find positions where the nature of the collective interactions change from being coherent to dissipative ones.
Our results significantly improve the knowledge of Dirac light-matter interfaces.
arXiv Detail & Related papers (2021-07-01T14:21:49Z) - Nonperturbative Waveguide Quantum Electrodynamics [0.0]
We study in and out of equilibrium properties of waveguide quantum electrodynamics.
We uncover several surprising features ranging from symmetry-protected many-body bound states in the continuum to strong renormalization of the effective mass.
Results are relevant to experiments in superconducting qubits interacting with microwave resonators or coupled atoms to photonic crystals.
arXiv Detail & Related papers (2021-05-18T21:15:57Z) - Molecular Interactions Induced by a Static Electric Field in Quantum
Mechanics and Quantum Electrodynamics [68.98428372162448]
We study the interaction between two neutral atoms or molecules subject to a uniform static electric field.
Our focus is to understand the interplay between leading contributions to field-induced electrostatics/polarization and dispersion interactions.
arXiv Detail & Related papers (2021-03-30T14:45:30Z) - Many Electrons and the Photon Field -- The many-body structure of
nonrelativistic quantum electrodynamics [0.0]
We show how to turn electronic-structure methods into polaritonic-structure methods that are accurate from the weak to the strong-coupling regime.
We discuss how to adopt standard algorithms of electronic-structure methods to adhere to the new hybrid Fermi-Bose statistics.
arXiv Detail & Related papers (2021-02-23T11:00:06Z) - Multi-task learning for electronic structure to predict and explore
molecular potential energy surfaces [39.228041052681526]
We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules.
The model is end-to-end differentiable due to the derivation of analytic gradients for all electronic structure terms.
It is shown to be transferable across chemical space due to the use of domain-specific features.
arXiv Detail & Related papers (2020-11-05T06:48:46Z) - Graph Neural Network for Hamiltonian-Based Material Property Prediction [56.94118357003096]
We present and compare several different graph convolution networks that are able to predict the band gap for inorganic materials.
The models are developed to incorporate two different features: the information of each orbital itself and the interaction between each other.
The results show that our model can get a promising prediction accuracy with cross-validation.
arXiv Detail & Related papers (2020-05-27T13:32:10Z) - Virial relations for electrons coupled to quantum field modes [0.0]
We present a set of virial relations for many electron systems coupled to field modes.
The relevance of such virial relations is demonstrated by showing a connection to mass renormalization.
arXiv Detail & Related papers (2020-05-17T12:29:12Z)
This list is automatically generated from the titles and abstracts of the papers in this site.
This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.