相关论文: Construction of CASCI-type wave functions for very…
The collective response of a system is profoundly shaped by the interaction dynamics between its constituent elements. In physics, tailoring these interactions can enable the observation of unusual phenomena that are otherwise inaccessible…
The antisymmetrized geminal power (AGP) wave function has a long history and considerable conceptual appeal, but in many situations its accuracy is wanting. Here, we consider a form of configuration interaction (CI) based upon the AGP wave…
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body…
The density matrix renormalization group (DMRG) method introduced by White for the study of strongly interacting electron systems is reviewed; the method is variational and considers a system of localized electrons as the union of two…
The density matrix renormalization group (DMRG) method allows an efficient computation of the properties of interacting 1D quantum systems. Two-dimensional (2D) systems, capable of displaying much richer quantum behavior, generally lie…
In order to optimize the ordering of the lattice sites in the momentum space and quantum chemistry versions of the density matrix renormalization group (DMRG) method we have studied the separability and entanglement of the target state for…
The widely used density matrix renormalization group (DRMG) method often fails to converge in systems with multiple length scales, such as lattice discretizations of continuum models and dilute or weakly doped lattice models. The local…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…
Using the dynamical mean-field theory (DMFT) as a `booster-rocket', the functional renormalization group (fRG) can be upgraded from a weak-coupling method to a powerful computation tool for strongly interacting fermion systems. The strong…
We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes the wave function as a product of a fixed Jastrow or…
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…
We propose the concept of machine learning configuration interaction (MLCI) whereby an artificial neural network is trained on-the-fly to predict important new configurations in an iterative selected configuration interaction procedure. We…
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…
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large…
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…
We extend the previous study of extracting crystalline symmetry-protected topological invariants to the correlated regime. We construct the interacting Hofstadter model defined on square lattice with the rotation and translation symmetry…
I revisit the infinite-size variant of the Density Matrix Renormalization Group (iDMRG) algorithm for obtaining a fixed-point translationally invariant matrix product wavefunction in the context of one-dimensional quantum systems. A crucial…
Recent contributions in the field of quantum state tomography have shown that, despite the exponential growth of Hilbert space with the number of subsystems, tomography of one-dimensional quantum systems may still be performed efficiently…