Related papers: pCI: a parallel configuration interaction software…
Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation exceeding one quadrillion ($10^{15}$)…
Accurate atomic structure calculations of complicated atoms with 4 or more valence electrons begin to push the memory and time limits of supercomputers. This paper presents a robust method of decreasing the size of \textit{ab initio}…
Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full…
We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous…
Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the determinants of the FCI space. Here, we introduce both a…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
A version of the configuration interaction (CI) method is developed which treats highly excited many-electron basis states perturbatively, so that their inclusion does not affect the size of the CI matrix. This removes, at least in…
CDFCI is a shared-memory parallel numerical program for computing low-lying eigenpairs of large-scale, non-relativistic fermionic Hamiltonians. The software is designed to handle a broad class of many-body quantum models, including both ab…
We report the results of intensive numerical calculations for four atomic H2+H2 energy transfer collision. A parallel computing technique based on LAM/MPI functions is used. In this algorithm, the data is distributed to the processors…
We propose a configuration-interaction (CI) representation to calculate induced nuclear fission with explicit inclusion of nucleon-nucleon interactions in the Hamiltonian. The framework is designed for easy modeling of schematic…
We develop a theoretical method within the framework of relativistic many-body theory to accurately treat correlation corrections in atoms with few valence electrons. This method combines the all-order approach currently used in precision…
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 present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quantum state for the quantum-selected configuration interaction…
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…
Hierarchy configuration interaction (hCI) has been recently introduced as an alternative configuration interaction (CI) route combining excitation degree and seniority number, which showed to efficiently recover both dynamic and static…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
Correlation Plenoptic Imaging (CPI) is a novel technological imaging modality enabling to overcome drawbacks of standard plenoptic devices, while preserving their advantages. However, a major challenge in view of real-time application of…
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…