Related papers: Five-dimensional collective Hamiltonian with impro…

A microscopic description of nuclear fission represents one of the most challenging problems in nuclear theory. While phenomenological coordinates, such as multipole moments, have often been employed to describe fission, it is not obvious…

We present a new algorithm which is named the Dynamical Functional Particle Method, DFPM. It is based on the idea of formulating a finite dimensional damped dynamical system whose stationary points are the solution to the original…

DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…

We study state-of-the-art approaches for calculating x-ray Thomson scattering spectra from density functional theory molecular dynamics (DFT-MD) simulations based on a modified Chihara formula that expresses the inelastic contribution in…

In the derivation of low-energy effective models for solids targeting the bands near the Fermi level, the constrained random phase approximation (cRPA) has become an appreciated tool to compute the effective interactions. The Wick-ordered…

In this paper we examine how the predictions of conformal invariance can be widely exploited to overcome the difficulties of the density-matrix renormalization group near quantum critical points. The main idea is to match the set of…

We present an extension of the Karman-Howarth theorem to the Lagrangian averaged magnetohydrodynamic (LAMHD-alpha) equations. The scaling laws resulting as a corollary of this theorem are studied in numerical simulations, as well as the…

Dynamical quasiparticle properties are determined from lattice QCD along the line of the Peshier model for the running strong coupling constant in case of three light flavors. By separating time-like and space-like quantities in the number…

Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…

Classical density functional theory (cDFT) and dynamical density functional theory (DDFT) are modern statistical mechanical theories for modeling many-body colloidal systems at the one-body density level. The theories hinge on knowing the…

Evolution and coexistence of shape and the related spectroscopic properties of even-even Te isotopes are investigated within the quadrupole collective model that is based on the nuclear density functional theory. By means of the constrained…

Lattice QCD has become a crucial tool for studying hadron-hadron interactions from first principles. However, significant challenges arise when extracting infinite-volume scattering parameters from finite-volume energy levels using the…

Magnetic and electronic properties of the Hubbard model on the Bethe and fcc lattices in infinite dimensions have been investigated numerically on the basis of the dynamical coherent potential approximation (CPA) theory combined with the…

The $\lambda \phi^4$ model in a finite volume is studied within a non-gaussian Hartree-Fock approximation (tdHF) both at equilibrium and out of equilibrium, with particular attention to the structure of the ground state and of certain…

Lattice quantum chromodynamics (QCD) will soon become the primary theoretical tool in rigorous studies of single- and multi-hadron sectors of QCD. It is truly ab initio meaning that its only parameters are those of standard model. The…

It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…