Related papers: Explicitly correlated electronic structure calcula…
In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix ($\gamma$) formalism. A significant feature of this methodology is the utilization of an optimal unitary transformation of the…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very different from that of traditional electronic structure…
Dielectric waveguide (DWG) interconnects frequently utilize multimode waveguides due to their low dispersion in the fundamental mode. However, these links are more vulnerable to cross-modal coupling that significantly impacts their overall…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Two-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workflows. We investigate a simple protocol to compress both…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
The density-matrix renormalization group method (DMRG) has established itself over the last decade as the leading method for the simulation of the statics and dynamics of one-dimensional strongly correlated quantum lattice systems. In the…
We show that from the point of view of the generalized pairing Hamiltonian, the atomic nucleus is a system with small entanglement and can thus be described efficiently using a 1D tensor network (matrix-product state) despite the presence…
Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
Machine-learning electronic Hamiltonians achieve orders-of-magnitude speedups over density-functional theory, yet current models omit long-range Coulomb interactions that govern physics in polar crystals and heterostructures. We derive…
Hamiltonian learning is a cornerstone for advancing accurate many-body simulations, improving quantum device performance, and enabling quantum-enhanced sensing. Existing readily deployable quantum metrology techniques primarily focus on…
Understanding the robustness of topological phases of matter in the presence of interactions poses a difficult challenge in modern condensed matter, showing interesting connections to high energy physics. In this work, we leverage these…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
The global many-electron wave function overlap matrix accounts for all effects beyond the Born-Oppenheimer approximation in the discrete variable local diabatic representation, a numerically exact framework for modeling nonadiabatic conical…
A new density matrix renormalisation group (DMRG) approach is presented for quantum systems of two spatial dimensions. In particular, it is shown that it is possible to create a multi-chain-type 2D DMRG approach which utilises previously…
We consider simulating quantum systems on digital quantum computers. We show that the performance of quantum simulation can be improved by simultaneously exploiting commutativity of the target Hamiltonian, sparsity of interactions, and…