Related papers: Configuration Interaction with Antisymmetrized Gem…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a…
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…
The low energy behavior of a huge variety of one-dimensional interacting spinful fermionic systems exhibits spin-charge separation, described in the continuum limit by two sine-Gordon models decoupled in the charge and spin channels.…
We propose an algorithm to obtain the ground-state energy of a many-electron system using the variational wave function of a linear combination of antisymmetrized geminal powers. We optimized this algorithm to obtain the energy and the…
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 extend the Coleman's antisymmetrized geminal power (AGP) to develop a wave function theory that can incorporate up to four-body correlation in a region of strong correlation. To facilitate the variational determination of the wave…
Symmetry-projected wave function methods capture static correlation by breaking and restoring the symmetries of a system. In this article, we present the symmetry-projected spin antisymmetrized geminal power (spin-AGP) state projected onto…
The Projected Configuration Interaction (PCI) method starts from a collection of mean-field wave functions, and builds up correlated wave functions of good symmetry. It relies on the Generator Coordinator Method (GCM) techniques, but it…
Based on previous works, analytical calculational procedures for dealing with the strongly interacting fermions ground state are further developed through a medium dependent potential in terms of the Bethe-Peierls contact interaction model.…
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…
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate techniques available, and hence an…
Quantum-selected configuration interaction (QSCI) has emerged as a feasible approach for approximating electronic ground states on noisy quantum devices toward large-system demonstrations. In QSCI, Slater determinants are sampled from a…
The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory method capable of giving essentially exact energies for…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…
We introduce efficient solutions to optimize the cost of tree-like tensor network state method calculations when an expensive GPU-accelerated hardware is utilized. By supporting a main powerful compute node with additional auxiliary, but…
Recently, Hohenstein et al[1] introduced tensor hypercontraction density fitting to decompose the rank-4 electron repulsion integral tensor as the product of five rank-2 tensors. In this paper, we use this methodology to construct an…
The method of effective interaction, traditionally used in the framework of an harmonic oscillator basis, is applied to the hyperspherical formalism of few-body nuclei (A=3-6). The separation of the hyperradial part leads to a state…
Accurately evaluating configurational integrals for dense solids remains a central and difficult challenge in the statistical mechanics of condensed systems. Here, we present a novel tensor network approach that reformulates the…
In a recent paper, J. Chem. Phys. 162, 214101 (2025), a novel approach for the rigidification of a molecular cluster was proposed, in which starting with an all-atom (AA) potential, a coarse-grained (CG) potential for the associated cluster…