Related papers: Extension of selected configuration interaction fo…
Hamiltonian Truncation Effective Theory is a framework that aims to improve the results of Hamiltonian truncation in a systematic, order-by-order fashion using Effective Field Theory methodology. The result is a truncated effective…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the seniority number (i.e., the number of unpaired electrons)…
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…
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renormalization group (DMRG) algorithm. In the transcorrelation…
As an approximation to SDSCI [static-dynamic-static (SDS) configuration interaction (CI), a minimal MRCI; Theor. Chem. Acc. 133, 1481 (2014)], SDSPT2 [Mol. Phys. 115, 2696 (2017)] is a CI-like multireference (MR) second-order perturbation…
Click-Through Rate (CTR) prediction holds a pivotal place in online advertising and recommender systems since CTR prediction performance directly influences the overall satisfaction of the users and the revenue generated by companies. Even…
Recently, introducing Tensor Decomposition (TD) techniques into unsupervised feature selection (UFS) has been an emerging research topic. A tensor structure is beneficial for mining the relations between different modes and helps relieve…
Since the ($\beta$-deformed) hermitian one-matrix models can be represented as the integrated conformal field theory (CFT) expectation values, we construct the operators in terms of the generators of the Heisenberg algebra such that the…
Fourier extensions have been shown to be an effective means for the approximation of smooth, nonperiodic functions on bounded intervals given their values on an equispaced, or in general, scattered grid. Related to this method are two…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
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…
The previous work (arXiv:2508.04635 [physics.chem-ph]) of the free complement (FC) method with Gaussian expanded complement functions adopts the Slater initial wavefunction. This may introduce an exponential complexity of the variational…
We apply the transcorrelated method to problems of multireference character. For this, we show that the choice of reference wavefunction during the Jastrow optimisation procedure is vital, and we propose a workflow wherein we use…
In this paper, we further investigate and refine the subspace-constrained preconditioning technique to enhance the theoretical and numerical convergence properties of randomized iterative methods for solving linear systems. In particular,…
We present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method's performance for Ne, H$_2$O, and N$_2$. The initiator…
In this work, we present a nonlocal expansion scheme to study correlated electron systems aiming at a better description of its spatial fluctuations at all length scales. Taking the nonlocal coupling as a perturbation to the local degrees…
By using dimensionless conductances as scaling variables, the conventional one-parameter scaling theory of localization fails for non-reciprocal non-Hermitian systems such as the Hanato-Nelson model. Here, we propose a one-parameter scaling…
We investigate the low-energy physics of non-Hermitian quantum spin models with $PT$-symmetry. To this end we consider the one-dimensional Ising chain and the two-dimensional toric code in a non-Hermitian staggered field. For both systems…
We propose an efficient deterministic method to calculate the full configuration interaction (FCI) ground state energy. This method leverages the sparseness of the Lanczos basis vectors that span the Krylov subspace associated with the…