Related papers: A Finite-field Approach for $GW$ Calculations Beyo…
We develop the extended dynamical mean field theory (E-DMFT) with a view towards realistic applications. {\bf 1)} We introduce an intuitive derivation of the E-DMFT formalism. By identifying the Hartree contributions before the E-DMFT…
We describe and apply a version of the finite amplitude method for obtaining the charge-changing nuclear response in the quasiparticle random phase approximation. The method is suitable for calculating strength functions and beta-decay…
We present the finite amplitude method (FAM) for superfluid systems. A Hartree-Fock-Bogoliubov code may be transformed into a code of the quasi-particle-random-phase approximation (QRPA) with simple modifications. This technique has…
We analyze the electroweak phase transition at finite temperature in a model of gauge-Higgs unification where the fermion mass hierarchy including top quark mass, a viable electroweak symmetry breaking and an observed Higgs mass are…
We present a new phase-field model of solidification which allows efficient computations in the regime when interface kinetic effects dominate over capillary effects. The asymptotic analysis required to relate the parameters in the…
The flow matching has rapidly become a dominant paradigm in classical generative modeling, offering an efficient way to interpolate between two complex distributions. We extend this idea to the quantum realm and introduce the Quantum Flow…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
This paper is devoted to show a discrete adaptive finite element approximation result for the isotropic two-dimensional Griffith energy arising in fracture mechanics. The problem is addressed in the geometric measure theoretic framework of…
We report the bulk and surface properties of lithium computed within a full potential LCGTO formalism using both density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to…
We recently proposed a method coupling quantum mechanics (QM) methods and molecular density functional theory (MDFT) to describe mixed quantum-classical systems [J. Chem. Phys. 161, 014113 (2024)]. This approach is particularly appropriate…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
We report on a numerical study of the density matrix functional introduced by Lieb, Solovej and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes {\em exactly} the quantum mechanical ground…
A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major…
We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
Since the earliest implementations of the various GW approximations and cumulant expansion in the calculations of quasiparticle propagators and spectra, several attempts have been made to combine the advantageous properties and results of…
The SternheimerGW software uses time-dependent density-functional perturbation theory to evaluate GW quasiparticle band structures and spectral functions for solids. Both the Green's function G and the screened Coulomb interaction W are…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
In this paper, we propose a new method for computing the stray-field and the corresponding energy for a given magnetization configuration. Our approach is based on the use of inverted finite elements and does not need any truncation. After…