Related papers: A Neural-Network-Based Selective Configuration Int…
[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference…
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…
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…
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…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
A recent direction in quantum computing for molecular electronic structure sees the use of quantum devices as configuration sampling machines integrated within high-performance computing (HPC) platforms. This appeals to the strengths of…
Modern atomic physics applications in science and technology pose ever higher demands on the precision of computations of properties of atoms and ions. Especially challenging is the modeling of electronic correlations within the…
Treatment effect estimation is of high-importance for both researchers and practitioners across many scientific and industrial domains. The abundance of observational data makes them increasingly used by researchers for the estimation of…
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…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
A deep-learning approach to optimize the selection of Slater determinants in configuration interaction calculations for condensed-matter quantum many-body systems is developed. We exemplify our algorithm on the discrete version of the…
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic algorithm for performing multireference Epstein-Nesbet…
A balanced description of ground and excited states is essential for the description of many chemical processes. However, few methods can handle cases where static correlation is present, and often these scale very unfavourably with system…
The quantum-selected configuration interaction (QSCI) method is a promising approach for large-scale quantum chemical calculations on currently available quantum hardware. However, its naive implementation lacks size consistency, which is…
Two different approximation schemes for the self-consistent solution of the relativistic Brueckner-Hartree-Fock equation for finite nuclei are discussed using realistic One-Boson-Exchange potentials. In a first scheme, the effects of…
Neutral uranium (U I) is a very difficult atom for theoretical calculations due to a large number of valence electrons, six, strong valence-valence and valence-core correlations, high density of states, and relativistic effects.…
The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalently to the electrons. Within the NEO framework, excited…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
Quantum computing promises to revolutionize many-body simulations for quantum chemistry, but its potential is constrained by limited qubits and noise in current devices. In this work, we introduce the Lossy Quantum Selected Configuration…