Related papers: From higher-order moments to time correlation func…
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem. Phys. 160, 064113 (2024)), for employing machine-learning techniques to simulate the quantum dynamics…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
We study theoretically the simultaneous, photo-induced two-particle excitations of strongly correlated systems on the basis of the Hubbard model. Under certain conditions specified in this work, the corre- sponding transition probability is…
Multi-output Gaussian processes (MOGPs) have been introduced to deal with multiple tasks by exploiting the correlations between different outputs. Generally, MOGPs models assume a flat correlation structure between the outputs. However,…
The strength of DMRG lies in its treatment of identical sites that are energetically degenerate and spatially similar. However, this becomes a drawback when applied to quantum chemistry calculations for large systems, as entangled orbitals…
We present a DFT+U-type functional for strong correlation, derived from multiconfigurational wavefunction theory. The reference system experiences electron-electron interactions only in DFT+U-type atomic states, yielding a block-localized…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…
We introduce a new dynamical picture, referred to as correlation picture,' which connects a correlated state to its uncorrelated counterpart. Using this picture allows us to derive an exact dynamical equation for a general open-system…
Most generalized fractional operators rely on prescribed memory kernels, restricting hereditary behavior to predefined forms and limiting flexibility in modeling diverse memory effects. Motivated by these limitations, this paper develops a…
I present a density-matrix renormalization-group (DMRG) method for calculating dynamical properties and excited states in low-dimensional lattice quantum many-body systems. The method is based on an exact variational principle for dynamical…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
We illustrate relationships between classical kernel-based dimensionality reduction techniques and eigendecompositions of empirical estimates of reproducing kernel Hilbert space (RKHS) operators associated with dynamical systems. In…
The Hubbard model is a standard theoretical tool for studying materials with strong electron-electron interactions, such as the cuprate superconductors. Unfortunately, interaction-driven phenomena such as the transition into the strongly…
The time-dependent numerical renormalization-group approach (TD-NRG), originally devised for tracking the real-time dynamics of quantum-impurity systems following a single quantum quench, is extended to multiple switching events. This…
Out-of-equilibrium quantum many-body systems exhibit rapid correlation buildup that underlies many emerging phenomena. Exact wave-function methods to describe this scale exponentially with particle number; simpler mean-field approaches…
In this effort, a novel operator theoretic framework is developed for data-driven solution of optimal control problems. The developed methods focus on the use of trajectories (i.e., time-series) as the fundamental unit of data for the…
Molecular Dynamics (MD) codes predict the fundamental properties of matter by following the trajectories of a collection of interacting model particles. To exploit diverse modern manycore hardware, efficient codes must use all available…
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…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…