相关论文: Angular Momentum Projected Configuration Interacti…
Quantum-selected configuration interaction (QSCI) utilizes an input quantum state on a quantum device to select important bases (electron configurations in quantum chemistry) that define a subspace in which to diagonalize a target…
For one-dimensional systems with delta-contact interactions, the convergence of the exact-diagonalization method is tested with a basis of harmonic oscillator eigenfunctions with frequency $\Omega$ optimized through the minimization of the…
We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). In the QSCI framework, electronic…
A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in general, the…
We present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method's performance for Ne, H$_2$O, and N$_2$. The initiator…
Several aspects of the recently proposed DMC-CIPSI approach consisting in using selected Configuration Interaction (SCI) approaches such as CIPSI (Configuration Interaction using a Perturbative Selection done Iteratively) to build accurate…
The configuration interaction relativistic Hartree-Fock (CI-RHF) model is developed in this work. Compared to the conventional configuration interaction shell model (CISM), the CI-RHF model can be applied to study the structural properties…
Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of…
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…
In this paper, we develop a class of antisymmetrized geminal power configuration interaction (AGP-CI) wave functions that extend the AGP framework by incorporating inter-geminal correlations through a CI expansion. To make these…
A fluid-structure interaction model in a port-Hamiltonian representation is derived for a classical guitar. We combine the laws of continuum mechanics for solids and fluids within a unified port-Hamiltonian (pH) modeling approach by…
We report a study of the low-lying states of deformed $^{21}$Ne within the framework of quantum-number projected generator coordinate method (PGCM), starting from a chiral two-nucleon-plus-three-nucleon (NN+3N) interaction. The wave…
Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent…
We give a thorough analysis of the convergence properties of the configuration-interaction method as applied to parabolic quantum dots among other systems, including \emph{a priori} error estimates. The method converges slowly in general,…
In this paper we present a computational procedure that utilizes real-space grids to obtain high precision approximations of electrostatically confined few-electron states such as those that arise in gated semiconductor quantum dots. We use…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
An interaction scheme involving nonlinear $\chi^{(2)}$ media is suggested for the generation of phase-coherent states (PCS). The setup is based on parametric amplification of vacuum followed by up-conversion of the resulting twin-beam. The…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…
We introduce a new selected configuration interaction plus perturbation theory algorithm that is based on a deterministic analog of our recent efficient heat-bath sampling algorithm. This Heat-bath Configuration Interaction (HCI) algorithm…