Related papers: Fermi-L\"owdin orbital self-interaction correction…
The low-energy and weak-field limit of Dirac equation can be obtained by an order-by-order block diagonalization approach to any desired order in the parameter $\pi/mc$ ($\pi$ is the kinetic momentum and $m$ is the mass of the particle). In…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
By means of ab initio calculations and spin-polarized scanning tunneling microscopy experiments we show how to manipulate the local spin-polarization of a ferromagnetic surface by creating a complex energy dependent magnetic structure. We…
The emergence of long-offset sparse stationary-recording surveys carried out with ocean bottom nodes (OBN) makes frequency-domain full waveform inversion (FWI) attractive to manage compact volume of data and perform attenuation imaging. One…
We formulate statistical-mechanical inverse methods in order to determine optimized interparticle interactions that spontaneously produce target many-particle configurations. Motivated by advances that give experimentalists greater and…
We find that for simple metal clusters a single-electron description of the ground state employing self-interaction correction (SIC) in the framework of local-density approximation strongly contaminates the high energy photoionization cross…
Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which…
We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FCI) method to incrementally approximate electronic structures…
In a recent paper, we proposed the adaptive shift method for correcting the undersampling bias of the initiator-FCIQMC. The method allows faster convergence with the number of walkers to the FCI limit than the normal initiator method,…
To describe the tunneling dynamics of a stack of two-dimensional fermionic superfluids in an optical potential, we derive an effective action functional from a path integral treatment. This effective action leads, in the saddle point…
Electrochemical devices often charge both through Faradaic reactions and electric double layer formation. Here, we study these coupled processes in a model system of a long electrolyte-filled pore subject to a small suddenly-applied…
Exact solutions for local equilibrium and nonequilibrium out-of-time-ordered correlation (OTOC) functions are obtained for a lattice fermion model with on-site interactions, namely the Falicov-Kimball (FK) model, in the large dimensional…
Self-energy corrections to the energy levels of bound electrons are calculated in the framework of path integrals. We arrive at the full fermion propagator, using methods of functional integrals, in the form of Schwinger-Dyson equation…
In this work, we implement goal-oriented error control and spatial mesh adaptivity for stationary fluid-structure interaction. The a posteriori error estimator is realized using the dual-weighted residual method in which the adjoint…
We consider the high-resolution seismic imaging method called full-waveform inversion (FWI). FWI is a data fitting method aimed at inverting for subsurface mechanical parameters. Despite the large adoption of FWI by the academic and…
The functional renormalization group (fRG) approach has the property that, in general, the flow equation for the two-particle vertex generates $\mathcal{O}(N^4)$ independent variables, where $N$ is the number of interacting states (e.g.…
This work presents a concise theoretical and computational framework for the finite element formulation of frictional contact problems with arbitrarily large deformation and sliding. The aim of this work is to extend the contact theory…
Self-propelled particles have been experimentally shown to orbit spherical obstacles and move along surfaces. Here, we theoretically and numerically investigate this behavior for a hydrodynamic squirmer interacting with spherical objects…
Exact diagonalization expansions of Bose or Fermi gases with contact interactions converge very slowly due to a non-analytic cusp in the wave function. Here we develop a transcorrelated approach where the cusp is treated exactly and folded…