相关论文: Benchmarking the accuracy of seniority-zero wavefu…
We present precise values of electric polarizabilities for the ground state of Zn due to second-order dipole and quadrupole interactions, and due to third-order dipole-quadrupole interactions. These quantities are evaluated in the linear…
Three-color coherent anti-Stokes Raman scattering represents non-degenerate four wave mixing process that includes both a non-resonant and resonant processes, the contributions of which depend on how the molecular vibrational modes are…
This paper presents a new approach to non-parametric cluster analysis called Adaptive Weights Clustering (AWC). The idea is to identify the clustering structure by checking at different points and for different scales on departure from…
The perturbation method is an approximation scheme with a solvable leading order. The standard way is to choose a non-interacting sector for the leading order. The adaptive perturbation method improves the solvable part by using all…
We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…
The response of a suspension under a variety of static or alternating external fields strongly depends on the equilibrium electric double layer that surrounds the colloidal particles in the suspension. The theoretical models for salt-free…
We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…
A semiclassical distorted wave (SCDW) model with Wigner transform of one-body density matrix is presented for multistep direct $(p,p^{\prime}x)$ reactions to the continuum. The model uses Wigner distribution functions obtained in methods…
Pseudo-Quantum Electrodynamics (PQED) provides an excellent description of the interaction between charged particles confined to a plane. When we couple pseudo-gauge field with a bosonic matter field, we obtain the so-called Scalar…
[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
We propose a methodology to explore and measure the pairwise correlations that exist between variables in a dataset. The methodology leverages copulas for encoding dependence between two variables, state-of-the-art optimal transport for…
We develop a method based on the relativistic coupled-cluster theory to incorporate a perturbative interaction to the no-pair Dirac-Coulomb atomic Hamiltonian. The method is general and suitable to incorporate any perturbation Hamiltonian…
In projected descriptions of quantum dynamics, the importance of an eliminated degree of freedom is routinely assessed by deleting it and measuring the system's response. This conflates two effects: the channel's intrinsic contribution and…
For ordinary (independent) percolation on a large class of lattices it is well known that below the critical percolation parameter $p_c$ the cluster size distribution has exponential decay and that power-law behavior of this distribution…
In this work, we investigate the characteristics of the electric current in the so-called symmetric Anderson impurity model. We study the nonequilibrium model using two complementary approximate methods, the perturbative quantum master…
A size-extensive, converging, black-box, ab initio coupled-cluster ($\Delta$CC) ansatz is introduced that computes the energies and wave functions of stationary states from any degenerate or nondegenerate Slater-determinant references with…
This paper deals with the formulation and numerical implementation of a fully coupled continuum model for deformation-diffusion in linearized elastic solids. The mathematical model takes into account the effect of the deformation on the…
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favourable…
This paper mainly considers three iterations based on charge-conservative finite element approximation in Lipschitz domain for the stationary thermally coupled inductionless MHD equations. Based on the hybrid finite element method, the…