Related papers: Many-body post-processing of density functional ca…
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. Good agreement is attained between the 3 systematically converged…
One of the key applications for the emerging quantum simulators is to emulate the ground state of many-body systems, as it is of great interest in various fields from condensed matter physics to material science. Traditionally, in an analog…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
Hamiltonian learning is crucial to the certification of quantum devices and quantum simulators. In this paper, we propose a hybrid quantum-classical Hamiltonian learning algorithm to find the coefficients of the Pauli operator components of…
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several independent implementations of MBD with varying degree of…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
Traditional computational methods for studying quantum many-body systems are "forward methods," which take quantum models, i.e., Hamiltonians, as input and produce ground states as output. However, such forward methods often limit one's…
By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical…
In an attempt to better leverage superconducting quantum computers, scaling efforts have become the central concern. These efforts have been further exacerbated by the increased complexity of these circuits. The added complexity can…
Learning the structure of the entanglement Hamiltonian (EH) is central to characterizing quantum many-body states in analog quantum simulation. We describe a protocol where spatial deformations of the many-body Hamiltonian, physically…
A recent surge of research in many-body quantum entanglement has uncovered intriguing properties of quantum many-body systems. A prime example is the modular commutator, which can extract a topological invariant from a single wave function.…
We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Green's function of multiple scattering-type. In this implementation the many-body effects are incorporated into the…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
Quantum Mechanical ground states of many-body systems can be important resources for various investigations: for quantum sensing, as the initial state for nonequilibrium quantum dynamics following quenches, and the simulation of quantum…
We study the multifractal behavior of coherent states projected in the energy eigenbasis of the spin-boson Dicke Hamiltonian, a paradigmatic model describing the collective interaction between a single bosonic mode and a set of two-level…
The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…
Understanding strongly correlated quantum many-body states is one of the most difficult challenges in modern physics. For example, there remain fundamental open questions on the phase diagram of the Hubbard model, which describes strongly…
We investigate dynamical quantum phase transitions in disordered quantum many-body models that can support many-body localized phases. Employing $l$-bits formalism, we lay out the conditions for which singularities indicative of the…