相关论文: Performance of a one-parameter correlation factor …

We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…

Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…

We provide a novel approach for characterization of quantum Hamiltonian systems via utilizing a single measurement device. Specifically, we demonstrate how external quantum correlations can be used for Hamiltonian identification tasks. We…

A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…

The TlCl molecule has previously been investigated theoretically and proposed as promising candidates for laser cooling searches [X. Yuan et. al. J. Chem. Phys., 149, 094306, 2018]. From these results, the cooling process, which would…

We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…

Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…

Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…

Using the two-component model, we analyze Bose-Einstein correlations in pp collisions at the center-of-mass energy of 13 TeV, measured by the CMS Collaboration at the LHC, and compare results with the $\tau$-model. We utilize data described…

In this paper, we propose the Coupled Axial and Transverse currents (I) (CATI) method, as an efficient and accurate finite element approach for modelling the electric and magnetic behavior of periodic composite superconducting conductors.…

Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.}…

Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The…

The main task of an energy calibration is to find a relation between pulse-height values and the corresponding energies. Doing this for each pulse-height channel individually requires an elaborated input spectrum with an excellent counting…

We propose a multireference linearized coupled cluster theory using matrix product states (MPS-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference configuration…

We propose a method to calculate the charge dynamical structure factors for the ground states of correlated electron systems based on the variational Monte Carlo method. Our benchmarks for the one- and two-dimensional Hubbard models show…

We present numerical results on electron tunneling in a single-electron box at low temperature. The effective action of this device is equivalent to the Hamiltonian of a classical XY spin chain with long ranged interactions. Using an…

We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…

Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used coupled cluster singles and doubles plus perturbative triples…