Related papers: Full self-consistency in Fermi-orbital self-intera…
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…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
Finite element methods and kinematically coupled schemes that decouple the fluid velocity and structure displacement have been extensively studied for incompressible fluid-structure interaction (FSI) over the past decade. While these…
Efficient frequency-domain Full Waveform Inversion (FWI) of long-offset node data can be designed with a few discrete frequencies hence allowing for compact volume of data to be managed. Moreover, attenuation effects can be…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
We construct the simplest density functional for the problem of a single impurity interacting with a Fermi gas via a long--ranged potential using the Thomas--Fermi approach. We find that the Fermi polaron is fully bosonized in two…
An efficient implementation of the self-consistent GW method in the FlapwMBPT code (https://www.bnl.gov/cmpmsd/flapwmbpt/) is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the…
We provide an algorithm and a publicly available code to numerically evolve multicomponent Schr\"{o}dinger-Poisson (SP) systems with a SO($n$) symmetry, including attractive or repulsive self-interactions in addition to gravity. Focusing on…
As the title suggests, this is an attempt at bosonizing fermions in any number of dimensions without paying attention to the fact that the Fermi surface is an extended object. One is tempted to introduce the density fluctuation and its…
Orbital-free (OF) methods promise significant speed-up of computations based on density functional theory (DFT). In this field, the development of accurate kinetic-energy density functionals remains an open question. In this chapter we…
We numerically study imbalanced two component Fermi gases with attractive interactions in highly elongated harmonic traps. An accurate parametrization formula for the ground state energy is presented for a spin-polarized attractive…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional theory (DFT). The pSI leads to delocalization error in the…
We address the degree of universality of the Fermi-Pasta-Ulam recurrence induced by multisoliton fission from a harmonic excitation by analysing the case of the semiclassical defocusing nonlinear Schrodinger equation, which models nonlinear…
The nearest-neighbor quantum-antiferromagnetic (AF) Heisenberg model for spin 1/2 on a two-dimensional square lattice is studied in the auxiliary-fermion representation. Expressing spin operators by canonical fermionic particles requires a…
Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typically correspond to saddle points on the surface described by…
Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly accurate total energies within a given basis set. To extend…
The band gaps of a few selected semiconductors/insulators are obtained from the self-consistent solution of the Hedin's equations. Two different schemes to include the vertex corrections are studied: (i) the vertex function of the…
We propose a method to improve lattice operators composed of Wilson fermions which allows the removal of all corrections of $O(a)$, including those proportional to the quark mass, leaving only errors of $O(a^2)$. The method exploits the…
We consider the low-energy region of an array of Luttinger liquids coupled by a weak interchain hopping. The leading logarithmic divergences can be re-summed to all orders within a self-consistent perturbative expansion in the hopping, in…