Related papers: Third-order density-functional perturbation theory…
Density Functional Theory (DFT) calculations show that the reversible Sn/Ge(111) $\sqrt{3}\times\sqrt{3} \leftrightarrow 3\times3$ phase transition can be described in terms of a surface soft phonon. The isovalent Sn/Si(111) case does not…
Self-consistent perturbation expansion up to the second order in the interaction strength is used to study a single-level quantum dot with local Coulomb repulsion attached asymmetrically to two generally different superconducting leads. At…
A dependence of phonon interaction on the interelectronic distance is found for a translation-invariant (TI) strong-coupling bipolaron. It is shown that the charge induced by the electrons in a TI-bipolaron state is always greater than that…
We theoretically consider temperature and density-dependent electron-phonon interaction induced many-body effects in the two-dimensional (2D) metallic carriers confined on the surface of the 3D topological insulator (e.g. Bi$_2$Se$_3$). We…
We present a detailed analysis of the broken-symmetry mean-field solutions using a four-electron rectangular quantum dot as a model system. Comparisons of the density-functional theory predictions with the exact ones show that the symmetry…
We investigate the influence of three- and four-phonon scattering, perturbative anharmonic phonon renormalization, and off-diagonal terms of coherent phonons on the thermal conductivity of CsPbBr3 phase change perovskite, by using advanced…
We develop a uniform semiclassical trace formula for the density of states of a three-dimensional isotropic harmonic oscillator (HO), perturbed by a term $\propto r^4$. This term breaks the U(3) symmetry of the HO, resulting in a spherical…
These notes were prepared for a series of intensive lectures delivered at Hokkaido University, Nagoya University, Kyoto University, and Kyushu University. We begin with a brief review of higher-form symmetries, anomalies, and discrete gauge…
We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of the…
Perturbations of $WD_n$ and $W_3$ conformal theories which generalize the $(1,2)$ perturbations of conformal minimal models are shown to be integrable by counting argument. $A_{2n-1,q}^{(2)}$ and $D_{4,q}^ {(3)}$ symmetries of corresponding…
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…
Recently, the existence of a candidate a-function for renormalisable theories in three dimensions was demonstrated for a general theory at leading order and for a scalar-fermion theory at next-to-leading order. Here we extend this work by…
The structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C2v and C2 symmetric, as well as…
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.
Superstring perturbation theory based on the 1PI effective theory approach has been useful for addressing the problem of mass renormalization and vacuum shift. We derive Ward identities associated with space-time supersymmetry…
Three dimensional topological insulators are bulk insulators with $\mathbf{Z}_2$ topological electronic order that gives rise to conducting light-like surface states. These surface electrons are exceptionally resistant to localization by…
Cubic silicon carbide phonon thermal conductivity has been calculated using anharmonic phonon analysis. The atomic interaction model was built using displacement-force data obtained with the High Efficiency Configuration Space Sampling…
The temperature dependent effective potential (TDEP) method is generalized beyond pair interactions. The second and third order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature.…
The problem of existence of symmetric informationally-complete positive operator-valued measures (SICs for short) in every dimension is known as Zauner's conjecture and remains open to this day. Most of the known SIC examples are…
This paper illustrates the application of group theory to a quantum-mechanical three-dimensional quartic anharmonic oscillator with $O_{h}$ symmetry. It is shown that group theory predicts the degeneracy of the energy levels and facilitates…