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We discuss an extension of time-dependent density-functional theory by a self-interaction correction (SIC). A strictly variational formulation is given taking care of the necessary constraints. A manageable and transparent propagation…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances…
We introduce a new fermionic variational wavefunction, generalizing the Bardeen-Cooper-Schrieffer (BCS) wavefunction, which is suitable for interacting multi-species spinful systems and sustaining superfluidity. Applications range from…
The fermionic many-body problem in the strong correlation regime is notoriously difficult to tackle. In a previous work (Phys. Rev. B 101, 045109 (2020)), we have proposed to extend the single-reference coupled-cluster (SRCC) method to the…
The Coupled Cluster (CC) and full CI expansions are studied for three fermions with six and seven modes. Surprisingly the CC expansion is tailor made to characterize the usual SLOCC entanglement classes. It means that the notion of a SLOCC…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…
We present a new quantum embedding theory called dynamical configuration interaction (DCI) that combines wave function and Green's function theories. DCI captures static correlation in a correlated subspace with configuration interaction…
We present an effective ansatz for the wave function of correlated electrons that brings closer the fields of machine learning parameterizations and tensor rank decompositions. We consider a CANDECOMP/PARAFAC (CP) tensor factorization of a…
We investigate strongly correlated many-body systems composed of bosons and fermions with a fully quantum treatment using the path-integral ground state method, PIGS. To account for the Fermi-Dirac statistics, we implement the fixed-node…
We propose an efficient numerical method, which combines the advantages of recently developed tensor-network based methods and standard trial wave functions, to study the ground state properties of quantum many-body systems. In this…
A method to solve the Schr\"{o}dinger equation based on the use of constant particle-particle interaction potential surfaces is proposed. The many-body wave function is presented in configuration interaction form with coefficients -…
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…
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI…
The effect of spatially modulated interaction on quantum phase transition in one-dimensional interacting spinless fermion system is theoretically investigated by exact diagonalization and density matrix renormalization group method. Our…
We study the classification of interacting fermionic and bosonic symmetry protected topological (SPT) states. We define a SPT state as whether or not it is separated from the trivial state through a bulk phase transition, which is a general…
The correlated fermionic many-particle system, near infinite scattering length, reveals an underlying Heisenberg symmetry in one dimension, as compared to an $SO(2,1)$ symmetry in two dimensions. This facilitates an exact map from the…
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a powerful tool for the calculation of excited electronic states of large molecules. There exists, however, a large amount of…
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…
The 40-year-old Calogero-Sutherland (CS) model remains a source of inspirations for understanding 1d interacting fermions. At $\beta=1, \text{or}0$, the CS model describes a free non-relativistic fermion, or boson theory, while for generic…