Related papers: Wavefunction-based correlated ab initio calculatio…
Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d "semicore" states. The relative energies of these states with respect to the top of the S 3p valence…
We report on microscopic tight-binding modeling of surface states in Bi$_2$Se$_3$ three-dimensional topological insulator, based on a sp$^3$ Slater-Koster Hamiltonian, with parameters calculated from density functional theory. The effect of…
We propose an ansatz for the wave function of a non-interacting quantum particle in a deterministic quasicrystalline potential. It is applicable to both continuous and discrete models and includes Sutherland's hierarchical wave function as…
The unpolarized response functions of the quasielastic $^{16}O(e,e^\prime p)^{15}N$ reaction are calculated for three different types of relativistic bound state wave functions. The wave functions are obtained from relativistic Hartree,…
The 2D system of electron confined to the lowest Landau level is described using a representation of the density matrix depending both on electron and hole coordinates. Condensation of the electron system into a fractional quantum Hall…
We investigate the electronic structures of the alloyed Bi$_{1-x}$Sb$_x$ compounds based on first-principle calculations including spin-orbit coupling (SOC), and calculate the surface states of semi-infinite systems using maximally…
A variational Monte Carlo method for bosonic lattice models is introduced. The method is based on the Baeriswyl projected wavefunction. The Baeriswyl wavefunction consists of a kinetic energy based projection applied to the wavefunction at…
Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids, and play a critical role in transport, optical, and catalytic properties of semiconductors and insulators. The standard…
We present a systematic study clarifying an electronic correlation trend of electrides from first principles. By using the maximally localized Wannier function and the constrained random phase approximation, we calculated the electronic…
Using an ansatz wave function for the ground state of rotating two-dimensional dipolar fermions, which occupy only partially the lowest Landau level, we study the correlation energy and elastic properties of the Wigner crystal of rotating…
An efficient real space method is derived for the evaluation of the Madelung's potential of ionic crystals. The proposed method is an extension of the Evjen's method. It takes advantage of a general analysis for the potential convergence in…
A hyperbolic singularity in the wave-function of $s$-wave interacting atoms is the root problem for any accurate numerical simulation. Here we apply the transcorrelated method, whereby the wave-function singularity is explicitly described…
A numerical algorithm for studying strongly correlated electron systems is proposed. The groundstate wavefunction is projected out after numerical renormalization procedure in the path integral formalism. The wavefunction is expressed from…
The intrinsic anomalous Hall effect in ferromagnets depends on subtle spin-orbit-induced effects in the electronic structure, and recent ab-initio studies found that it was necessary to sample the Brillouin zone at millions of k-points to…
We demonstrate that in semiconductor quantum dots wave functions probed by imaging techniques based on local tunneling spectroscopies like STM show characteristic signatures of electron-electron Coulomb correlation. We predict that such…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
We calculate the ground state energies of a system of two dipolar fermions trapped in a harmonic oscillator potential. The dipoles are assumed to be aligned parallel to each other. We perform the calculations of ground state energy as a…
The orbital motion of electrons in a three-dimensional solid can generate a pseudoscalar magnetoelectric coupling $\theta$, a fact we derive for the single-particle case using a recent theory of polarization in weakly inhomogeneous…
We extend an efficient homogenization procedure based on a Haydock representation of the microscopic wave operator for the calculation of the macroscopic dielectric response of a periodic composite to the case of an arbitrary number of…
We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…