Related papers: Geometrical Perspective on Spin-Lattice Density-Fu…
The concept of the Wigner function is used to construct a semi-classical kinetic theory describing the evolution of the axial-current phase-space density of spin-1/2 particles in the relaxation time approximation. The resulting approach can…
We present a scheme for investigating arbitrary thermal observables in spatially inhomogeneous equilibrium many-body systems. Extending the grand canonical ensemble yields any given observable as an explicit hyper-density functional.…
Recently, large degeneracy based on product eigenstates has been found in spin ladders, kagome-like lattices, and motif magnetism, connected to spin liquids, anyonic phases, and quantum scars. We unify these systems by a complete…
A description of dislocations and disclinations defects in terms of Riemann--Cartan geometry is given, with the curvature and torsion tensors being interpreted as the surface densities of the Frank and Burgers vectors, respectively. A new…
We present a systematic derivation of effective lattice spin Hamiltonians derived from a rotationally invariant multi-orbital Hubbard model including a term ensuring Hund's rule coupling. The Hamiltonians are derived down-folding the…
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…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
Models for fluid deformable surfaces provide valid theories to describe the dynamics of thin fluidic sheets of soft materials. To use such models in morphogenesis and development requires to incorporate active forces. We consider active…
We explore the potential application of quantum computers to the examination of lattice holography, which extends to the strongly-coupled bulk theory regime. With adiabatic evolution, we compute the ground state of a spin system on a…
We develop the formalism for the evaluation of density-density correlators in lattice QCD that includes techniques for the computation of the all-to-all propagators involved. A novel technique in this context is the implementation of the…
Density functional theory together with the Kohn-Sham scheme represent an efficient framework to recover the ground state density and energy of a many-body quantum system from an auxiliary ``non-interacting'' system (one-body with a local…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
Density functional theory (DFT) has become a basic tool for the study of electronic structure of matter, in which the Hohenberg-Kohn theorem plays a fundamental role in the development of DFT. Unfortunately, the existing proofs are…
The Hohenberg-Kohn theorem and the Kohn-Sham equations, which are at the basis of the Density Functional Theory, are reformulated in terms of a particular many-body density, which is translational invariant and therefore is relevant for…
The treatment of degenerate states within Kohn-Sham density functional theory (KS-DFT) is a problem of longstanding interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion…
We study some functionals that describe the density of vortex lines in superconductors subject to an applied magnetic field, and in Bose-Einstein condensates subject to rotational forcing, in quite general domains in 3 dimensions. These…
The standard (``fine-grained'') interpretation of quantum density functional theory, in which densities are specified with infinitely-fine spatial resolution, is mathematically unruly. Here, a coarse-grained version of DFT, featuring…
A multi-component lattice Boltzmann model recently introduced (R. Benzi et al. Phys. Rev. Lett 102, 026002 (2009)) to describe some dynamical behaviors of soft-flowing materials is theoretically analyzed. Equilibrium and transport…
We use time-dependent spin-density-functional theory to study dynamical magnetic phenomena. First, we recall that the local-spin-density approximation (LSDA) fails to account correctly for magnetic fluctuations in the paramagnetic state of…
We consider the extended Hubbard model and introduce a corresponding Heisenberg-like problem written in terms of spin operators. The derived formalism is reminiscent of Anderson's idea of the effective exchange interaction and takes into…