Related papers: Extended Recursion in Operator Space (EROS), a new…

To improve the computational efficiencies of the real-space orbital-free density functional theory, this work develops a new single-grid solver by directly providing the closed-form solution to the inner iteration and using an improved…

Complex mechanical systems often exhibit strongly nonlinear behavior due to the presence of nonlinearities in the energy dissipation mechanisms, material constitutive relationships, or geometric/connectivity mechanics. Numerical modeling of…

Site-occupation embedding theory (SOET) [B. Senjean et al., Phys. Rev. B 97, 235105 (2018)] is an in-principle exact embedding method combining wavefunction theory and density functional theory that gave promising results when applied to…

In the framework of the KIDS generalized energy density functional (EDF), the nuclear equation of state (EoS) is expressed as an expansion in powers of the Fermi momentum or the cubic root of the density ($\rho^{1/3}$). Although an optimal…

Diffusion models have emerged as a promising class of generative models that map noisy inputs to realistic images. More recently, they have been employed to generate solutions to partial differential equations (PDEs). However, they still…

We present an infinite Grassmann time-evolving matrix product operator method for quantum impurity problems, which directly works in the steady state. The method embraces the well-established infinite matrix product state algorithms with…

In this paper, by employing the asymptotic expansion method, we prove the existence and uniqueness of a smoothing solution for a time-dependent nonlinear singularly perturbed partial differential equation (PDE) with a small-scale parameter.…

We propose to calculate spectral functions of quantum impurity models using the Time Evolving Block Decimation (TEBD) for Matrix Product States. The resolution of the spectral function is improved by a so-called linear prediction approach.…

Contractor renormalization (CORE) is a real-space renormalization-group method to derive effective Hamiltionians for microscopic models. The original CORE method is based on a real-space decomposition of the lattice into small blocks and…

Perfect Electric Conductors (PECs) are imaged integrating the subspace-based optimizationmethod (SOM) within the iterative multi-scaling scheme (IMSA). Without a-priori information on the number or/and the locations of the scatterers and…

We introduce the Equilibrated Averaging Residual Method (EARM), a unified equilibrated flux-recovery framework for elliptic interface problems that applies to a broad class of finite element discretizations. The method is applicable in both…

The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…

A local moment approach is developed for the single-particle excitations of a symmetric Anderson impurity model (AIM), with a soft-gap hybridization vanishing at the Fermi level with a power law r > 0. Local moments are introduced…

In this paper, we focus on the reduced basis methodology in the context of non-linear non-affinely parametrized partial differential equations in which affine decomposition necessary for the reduced basis methodology are not obtained [4,…

We investigate the problem of backscattering off a time-dependent impurity in a one-dimensional electron gas. By combining the Schwinger-Keldysh method with an adiabatic approximation in order to deal with the corresponding out of…

This paper develops a robust angles-only IROD method based on polynomial optimization for arbitrary nonlinear dynamics. First, the relative motion is approximated by high-order Taylor polynomials within the differential algebra framework,…

The semiclassical $\hbar$-expansion of the one-particle density matrix for a two-dimensional Fermi gas is calculated within the Wigner transform method of Grammaticos and Voros, originally developed in the context of nuclear physics. The…

In this paper, we propose a cubic-regularized Riemannian optimization method (RDRSOM), which partially exploits the second order information and achieves the iteration complexity of $\mathcal{O}(1/\epsilon^{3/2})$. In order to reduce the…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

In this paper, we propose a Dimension-Reduced Second-Order Method (DRSOM) for convex and nonconvex (unconstrained) optimization. Under a trust-region-like framework, our method preserves the convergence of the second-order method while…