Related papers: Influence of broken-pair excitations on the exact …
We study the superconducting proximity effect on the helical edge states of time-reversal-symmetric fractional topological insulators(FTI). The Cooper pairing of electrons results in many-particle condensation of the fractionalized…
A generalized Bose-Hubbard model in a two-mode approximation is applied to study the rotational dynamics of a direct-current atomtronic quantum interference device. Modified values of on-site interaction and pair-tunneling parameters of the…
Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…
In this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular response properties. Existing SCI approaches are capable of…
We investigate from a practitioner's point of view the computation of the ionization potential (IP) within density functional theory (DFT). DFT with (semi-)local energy-density functionals is plagued by a self-interaction error which…
To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…
We present a new high-performance configuration interaction code optimally designed for the calculation of the lowest energy eigenstates of a few electrons in semiconductor quantum dots (also called artificial atoms) in the strong…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
Standard density functional approximations greatly over-estimate the static polarizability of longchain polymers, but Hartree-Fock or exact exchange calculations do not. Simple self-interaction corrected (SIC) approximations can be even…
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
We investigate the charge density wave phase in the strongly correlated Hubbard model without any other broken symmetry phase. Starting from the atomic Hamiltonian with no hopping, we generate quasiparticle operators corresponding to holons…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…
We study the energy spectra of small three-dimensional (3D) and two-dimensional (2D) semiconductor quantum dots through different theoretical approaches (single-site Hubbard and Hartree-Fock hamiltonians); in the smallest dots we also…
A fragile topological insulator (FTI) can be viewed as an almost-atomic insulator, with emergent negative charges localized at certain real space points, even though the underlying lattice Hilbert space contains only positively charged…
The impact of dynamic pairing correlations and their interplay with Coulomb antipairing effects on the systematic of the spontaneous fission half-lives for the nuclei $^{240-250}$Cm and $^{240-250}$Cf is analyzed, using a hierarchy of…