相关论文: Relativistic Cholesky-decomposed density matrix MP…

Quantum Krylov algorithms have emerged as a promising approach for ground-state energy estimation in the near-term quantum computing era. A major challenge, however, lies in their inherently substantial sampling cost, primarily due to the…

We report an efficient implementation of the ionization potential (IP) variant of the equation-of-motion coupled cluster (IP-EOM-CC) method based on the exact two-component atomic mean field (X2CAMF) framework, utilizing Cholesky…

The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…

Modified gravity models often contain modes that couple to normal matter and propagate with slightly less than the speed of light. High-energy cosmic rays then lose energy due to Cherenkov radiation, which constrains such models. This is…

Mixed-effects models are widely used to model data with hierarchical grouping structures and high-cardinality categorical predictor variables. However, for high-dimensional crossed random effects, current standard computations relying on…

The original formulation (Phys. Rev. Lett. 119, 063002, 2017) of the natural orbital functional - second-order M{\o}ller-Plesset (NOF-MP2) method is based on the MP2 that uses the canonical Hartree-Fock molecular orbitals. The current work…

We propose a Cholesky factor parameterization of correlation matrices that facilitates a priori restrictions on the correlation matrix. It is a smooth and differentiable transform that allows additional boundary constraints on the…

Nonlinear second-harmonic magnetic response (M2) was used to characterize an aqueous colloidal solution of dextran-coated magnetite (Fe3O4) nanoparticles. Data analysis with the formalism based on Gilbert-Landau-Lifshitz equation for…

We present domain-based local pair natural orbital M{\o}ller--Plesset second order perturbation theory (DLPNO-MP2) with Born--von K{\'a}rm{\'a}n boundary (BvK) conditions. The approach is based on well-localised Wannier functions in a LCAO…

We develop a perturbative model to describe large-scale structure in cosmologies where dark matter consists of a mixture of cold (CDM) and warm (WDM) components. In such mixed dark matter (MDM) scenarios, even a subdominant warm component…

We propose a staggered mesh method for correlation energy calculations of periodic systems under the random phase approximation (RPA), which generalizes the recently developed staggered mesh method for periodic second order…

We establish explicit means via which natural dilations of completely positive (CP) maps can be constructed \`a la Kraus's IInd representation theorem. To obtain this, we rely on the Choi-Jamio{\l}kowski correspondence and develop a…

Practical applications of fragment embedding and closely related local correlation methods critically depend on a judicious choice of a low-level theory to define the local embedding subspace and to capture long-range electrostatic and…

We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment…

We consider fast deterministic algorithms to identify the "best" linearly independent terms in multivariate mixtures and use them to compute, up to a user-selected accuracy, an equivalent representation with fewer terms. One algorithm…

Encoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient information to compute the exact molecular…

An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…

We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…

The two-electron reduced density matrix (2RDM) carries enough information to evaluate the electronic energy of a many-electron system. The variational 2RDM (v2RDM) approach seeks to determine the 2RDM directly, without knowledge of the wave…

We study numerically the ground-state properties of the repulsive Hubbard model for spin-1/2 electrons on two-dimensional lattices with disordered on-site energies. The projector quantum Monte Carlo method is used to obtain very accurate…