Related papers: Hilbert space multireference coupled clusters tail…
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…
Reliable biomedical and clinical retrieval requires more than strong ranking performance: it requires a practical way to find systematic model failures and curate the training evidence needed to correct them. Late-interaction models such as…
There is a rich literature on clustering functional data with applications to time-series modeling, trajectory data, and even spatio-temporal applications. However, existing methods routinely perform global clustering that enforces…
We study the dynamical density matrix renormalization group (DDMRG) and time-dependent density matrix renormalization group (td-DMRG) algorithms in the ab initio context, to compute dynamical correlation functions of correlated systems. We…
In many operations management problems, we need to make decisions sequentially to minimize the cost while satisfying certain constraints. One modeling approach to study such problems is constrained Markov decision process (CMDP). When…
We alleviate the circularity problem, whereby gamma-ray bursts are not perfect distance indicators, by means of a new model-independent technique based on B\'ezier polynomials. To do so, we use the well consolidate \textit{Amati} and…
The recently proposed Clifford augmented density matrix renormalization group (CA-DMRG) method seamlessly integrates Clifford circuits with matrix product states, and takes advantage of the expression power from both. CA-DMRG has been shown…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
Cross-functional fine-tuning of machine-learning interatomic potentials (MLIPs) is often treated as a relabeling problem, where configurations generated at one density-functional level are relabeled using a higher-fidelity target…
We demonstrate behaviors of correlation effects in the calculations of atomic properties through two commonly employed many-body methods; namely multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic coupled-cluster (RCC) methods.…
Identifying relevant factors that influence the multinomial counts in compositional data is difficult in high dimensional settings due to the complex associations and overdispersion. Multivariate count models such as the…
One of the most straightforward extensions of the standard model (SM) is having an additional Higgs doublet to the SM, namely the two Higgs doublet models(THDM). In the type-I model, an additional Higgs doublet is introduced that does not…
We obtain a general concept of triplet of Hilbert spaces with closed (unbounded) embeddings instead of continuous (bounded) ones. The construction starts with a positive selfadjoint operator $H$, that is called the Hamiltonian of the…
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 study of phenomena such as protein folding and conformational changes in molecules is a central theme in chemical physics. Molecular dynamics (MD) simulation is the primary tool for the study of transition processes in biomolecules, but…
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to add additional dynamic correlation energy to a DMRG self-consistent field (DMRG) wave function using…
Distributed model predictive control (DMPC) is promising in achieving optimal cooperative control in multirobot systems (MRS). However, real-time DMPC implementation relies on numerical optimization tools to periodically calculate local…
The rational tailoring of transition metal complexes is necessary to address outstanding challenges in energy utilization and storage. Heterobimetallic transition metal complexes that exhibit metal-metal bonding in stacked "double decker"…
We derive analytic energy gradients of the driven similarity renormalization group (DSRG) multireference second-order perturbation theory (MRPT2) using the method of Lagrange multipliers. In the Lagrangian, we impose constraints for a…
Unitary dynamics of a quantum system initialized in a selected basis state yields, generically, a state that is a superposition of all the basis states. This process, associated with the quantum information scrambling and intimately tied to…