相关论文: Dispersion without many-body density distortion: A…
The generalized density matrix (GDM) method is used to calculate microscopically the parameters of the collective Hamiltonian. Higher order anharmonicities are obtained consistently with the lowest order results, the mean field…
A new method to calculate level densities for non-interacting Fermions within the constant-spacing model with a finite number of states is developed. We show that asymptotically (for large numbers of particles or holes) the densities have…
We present a robust and accurate numerical method for the anisotropic diffusion equation in curvilinear coordinates. This study extends the recent work [Muir et al., Computer Physics Communications, 2025] for solving the anisotropic…
A higher-order fictitious domain method (FDM) for Reissner-Mindlin shells is proposed which uses a three-dimensional background mesh for the discretization. The midsurface of the shell is immersed into the higher-order background mesh and…
The overall behavior of a 2D lattice of voids embedded in an anisotropic matrix is investigated in the limit of vanishing porosity f. An effective-medium model (of the Hashin-Shtrikman type) which accounts for elastic interactions between…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
We assess a variant of linear-response range-separated time-dependent density-functional theory (TDDFT), combining a long-range Hartree-Fock (HF) exchange kernel with a short-range adiabatic exchange-correlation kernel in the local-density…
A hyperbolic system approach is proposed for robust computation of anisotropic diffusion equations that appear in quasineutral plasmas. Though the approach exhibits merits of high extensibility and accurate flux computation, the…
We propose an energy-stable parametric finite element method (ES-PFEM) to discretize the motion of a closed curve under surface diffusion with an anisotropic surface energy $\gamma(\theta)$ -- anisotropic surface diffusion -- in two…
In this paper, correlated studies on a test set of 36 small molecules are carried out with both wavefunction (HF, MP2, CCSD) and density functional (LDA, KT3, cTPSS, cM06-L) methods. The effect of correlation on exotic response properties…
This doctoral thesis develops new methods for set-based state estimation and active fault diagnosis (AFD) of (i) nonlinear discrete-time systems, (ii) discrete-time nonlinear systems whose trajectories satisfy nonlinear equality constraints…
We introduce the multivariate decomposition finite element method for elliptic PDEs with lognormal diffusion coefficient $a=\exp(Z)$ where $Z$ is a Gaussian random field defined by an infinite series expansion $Z(\boldsymbol{y}) =…
Possible interactions of dark matter (DM) with Standard Model (SM) particles can be tested with spectral distortions (SDs) of the cosmic microwave background (CMB). In particular, a non-relativistic DM particle that scatters elastically…
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…
Accurate estimation of the contribution from dispersion interactions to the total energy is important for many molecular systems and low-dimensional solids. In this work we demonstrate how the recently developed linear-scaling many-body…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
Wave propagation and scattering problems in acoustics are often solved with boundary element methods. They lead to a discretization matrix that is typically dense and large: its size and condition number grow with increasing frequency. Yet,…
Diffusion models typically inject isotropic Gaussian noise, disregarding structure in the data. Motivated by the way quantum squeezed states redistribute uncertainty according to the Heisenberg uncertainty principle, we introduce Squeezed…
The goal of this paper is to develop a reliable analytical approach to finding the effective elastic-plastic response of metal matrix composites (MMC) and porous metals (PM) with a predefined particle or void distribution, as well as to…
We tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from $^{16}$O to $A=339$. The…