Related papers: Hilbert space multireference coupled clusters tail…
We introduce a hybrid approach for computing dynamical observables in strongly correlated systems using higher-order moments. This method integrates memory kernel coupling theory (MKCT) with the density matrix renormalization group (DMRG),…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
Lattice Boltzmann Methods (LBM) stand out for their simplicity and computational efficiency while offering the possibility of simulating complex phenomena. While they are optimal for Cartesian meshes, adapted meshes have traditionally been…
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…
The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the difficulty in computing the inverse dielectric matrix. To address…
In this paper, we develop a low-rank method with high-order temporal accuracy using spectral deferred correction (SDC) to compute linear matrix differential equations. In [1], a low rank numerical method is proposed to correct the modeling…
Accurate quantum many-body calculations often depend on reliable reference states or good human-designed ans\"atze, yet these sources of knowledge can become unreliable in hard problems like strongly correlated systems. We introduce the…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
High-throughput characterization often requires estimating parameters and model dimension from experimental data of limited quantity and quality. Such data may result in an ill-posed inverse problem, where multiple sets of parameters and…
We describe a low cost alternative to the standard variational DMRG (density matrix renormalization group) algorithm that is analogous to the combination of selected configuration interaction plus perturbation theory (SCI+PT). We denote the…
Model Predictive Control (MPC) is a popular strategy for controlling robots but is difficult for systems with contact due to the complex nature of hybrid dynamics. To implement MPC for systems with contact, dynamic models are often…
Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from either a four-, two-, or one-component mean-field calculation.…
In this paper, a two-step inertial Tseng extragradient method involving self-adaptive and Armijo-like step sizes is introduced for solving variational inequalities with a quasimonotone cost function in the setting of a real Hilbert space.…
This letter studies pilot design for orthogonal frequency-division multiplexing-based time-division duplex (TDD) systems under a sliding-window latest-slot recovery framework that jointly exploits delay-Doppler sparsity across recent slots.…
Collaborative representation-based classification (CRC) has demonstrated remarkable progress in the past few years because of its closed-form analytical solutions. However, the existing CRC methods are incapable of processing the nonlinear…
We introduce a low-rank framework for adaptive isogeometric analysis with truncated hierarchical B-splines (THB-splines) that targets the main bottleneck of local refinement: memory- and time-intensive matrix assembly once the global…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high throughput screening (VHTS). Nevertheless, most VHTS is carried out…
We explore the non-equilibrium dynamics of a one-dimensional Fermi-Hubbard system as a sensitive testbed for the capabilities of the time-dependent two-particle reduced density matrix (TD2RDM) theory to accurately describe time-dependent…
The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of…