Related papers: Sparse Full Configuration Interaction
In this work we present the extension of semistochastic heat-bath configuration interaction (SHCI) to work with any two-component and four-component Hamiltonian. Vertical detachment energy (VDE) of AuH_2^- and zero-field splitting (ZFS) of…
We present an approach to combining selected configuration interaction (SCI) and initiator full configuration interaction quantum Monte Carlo (i-FCIQMC). In the current i-FCIQMC scheme, the space of initiators is chosen dynamically by a…
Recent work found that an analysis formalism based on the Lanczos algorithm allows energy levels to be extracted from Euclidean correlation functions with faster ground-state convergence than effective masses, convergent estimators for…
In this study, we extend the multicomponent heat-bath configuration interaction (HCI) method to excited states. Previous multicomponent HCI studies have been performed using only the variational stage of the HCI algorithm as they have…
The unitarity limit describes interacting particles where the range of the interaction is zero and the scattering length is infinite. We present precision benchmark calculations for two-component fermions at unitarity using three different…
Exact calculations are performed on the two-dimensional strongly interacting, unpolarized, uniform Fermi gas with a zero-range attractive interaction. Two auxiliary-field approaches are employed which accelerate the sampling of…
Incremental full configuration interaction (iFCI) is polynomial-cost approach to the FCI limit of electronic structure. This article introduces the many-body basis set amelioration (MBBSA) method, which is designed to allow iFCI to be…
Since in coupled-cluster (CC) theory ground-state and excitation energies are eigenvalues of a non-Hermitian matrix, these energies can in principle take on complex values. In this paper we discuss the appearance of complex energy values in…
Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that…
In this paper, we propose an optimization-based sparse learning approach to identify the set of most influential reactions in a chemical reaction network. This reduced set of reactions is then employed to construct a reduced chemical…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
In this work we present an extension of the popular selected configuration interaction (SCI) algorithms to the Transcorrelated (TC) framework. Although we used in this work the recently introduced one-parameter correlation factor [E. Giner,…
We derive rigorously the leading order of the correlation energy of a Fermi gas in a scaling regime of high density and weak interaction. The result verifies the prediction of the random-phase approximation. Our proof refines the method of…
The total energies of twenty eight bound S-, P-, D-, F-, G-, H-, and I-states in the three-electron systems Li atom and Be+ ion, respectively, are determined with the use of the Configuration Interaction (CI) with Slater orbitals and L-S…
We present an efficient algorithm for calculating spectral properties of large sparse Hamiltonian matrices such as densities of states and spectral functions. The combination of Chebyshev recursion and maximum entropy achieves high energy…
We describe a number of recently developed techniques for improving the performance of large-scale nuclear configuration interaction calculations on high performance parallel computers. We show the benefit of using a preconditioned block…
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…
A wide variety of real life complex networks are prohibitively large for modeling, analysis and control. Understanding the structure and dynamics of such networks entails creating a smaller representative network that preserves its relevant…
Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei... As progress in the design of inter-nucleon interactions is made, further efforts must be made to tailor many-body methods.…
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…