Related papers: Approaching the Full Configuration Interaction Low…
The present contribution proposes a general framework for the energy efficiency analysis of a hybrid visible light communication (VLC) and Radio Frequency (RF) wireless system, in which both VLC and RF subsystems utilize nonorthogonal…
We present a new approach to treat correlations in nonequilibrium quantum many-particle system. The method is based on ideas of configuration interaction theory of exact nonperturbative ground state electronic structure calculations. We use…
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…
The one-dimensional quantum spin-1/2 model with nearest-neighbor ferromagnetic and next-nearest-neighbor antiferromagnetic interaction is considered. The Hamiltonian is first bosonized by using the linear spin wave approximation, and then…
Using mean-field theory for the Bardeen-Cooper-Schriefer (BCS) to the Bose-Einstein condensate (BEC) crossover we investigate the ground state thermodynamic properties of an interacting homogeneous Fermi gas. The interatomic interactions…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body…
Estimating the ground-state energy of a quantum system is one of the most promising applications for quantum algorithms. Here we propose a variational quantum eigensolver (VQE) \emph{Ansatz} for finding ground state configuration…
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireference wave functions in large active spaces. We present a…
We present the first hardware implementation of electrostatic interaction energies using a trapped-ion quantum computer. As test system for our computation, we focus on the reduction of $\mathrm{NO}$ to $\mathrm{N}_2\mathrm{O}$ catalyzed by…
We develop a low energy effective field theory of a mixture of two species of pseudospin-1/2 atoms with interspecies spin-exchange, in addition to density-density interaction. This approach is beyond the single orbital-mode approximation.…
The transition energies and properties of the Ir$^{17+}$ ion are calculated using the Kramers-restricted configuration-interaction (KRCI) and Fock-space coupled-cluster (FSCC) methods within the Dirac-Coulomb-Gaunt Hamiltonian framework.…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
A model which combines the perturbative behavior of QCD with low energy phenomenology in a unified framework is developed. This is achieved by applying a similarity transformation to the QCD Hamiltonian which removes interactions between…
The standard Hamiltonian of a coupled electron-phonon system is based on second-order perturbation theory. The EPI contribution in the standard Hamiltonian consists of two terms, the EPI contribution to the band-structure energy and the…
We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in previous work [Babbush et al., New…
We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and…
We formulate the concept of dominant interaction Hamiltonians to obtain an integrable approximation to the dynamics of an electron exposed to a strong laser field and an atomic potential leading to high harmonic generation. The concept…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…