Related papers: Total-energy-based prediction of a quasicrystal st…
We analyze the many-body phases of an ensemble of particles interacting via a Lifshitz--Petrich--Gaussian pair potential in a harmonic confinement. We focus on specific parameter regimes where we expect decagonal quasiperiodic cluster…
Quasicrystals are frequently encountered in condensed matter. They are important candidates for equilibrium phases from the atomic scale to the nanoscale. Here, we investigate the computational self-assembly of four quasicrystals in a…
Electronic structure of the manganese oxide solid is studied by the quantum Monte Carlo (QMC) methods. The trial wavefunctions are built using orbitals from unrestricted Hartree-Fock and Density Functional Theory, and the electron-electron…
Partially quenched theories are theories in which the valence- and sea-quark masses are different. Here, we will discuss the nonanalytic one-loop corrections to some physical quantities, using partially quenched chiral perturbation theory.…
Ab-initio crystal structure prediction depends on accurate calculation of the energies of competing structures. Many DFT codes are available that utilize different approaches to solve the Kohn-Sham equation. We evaluate the consistency of…
We report results of fully non-perturbative, Path Integral Monte Carlo (PIMC) calculations for dilute neutron matter. The neutron-neutron interaction in the s channel is parameterized by the scattering length and the effective range. We…
The crystal symmetry of a material dictates the type of topological band structures it may host, and therefore symmetry is the guiding principle to find topological materials. Here we introduce an alternative guiding principle, which we…
Diffusion quantum Monte Carlo calculations with partial and full optimization of the guide function are carried out for the dissociation of the FeS molecule. For the first time, quantum Monte Carlo orbital optimization for transition metal…
We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials,…
The use of a special quasirandom structure (SQS) is a rational and efficient way to approximate random alloys. A wide variety of physical properties of metallic and semiconductor random alloys have been successfully estimated by a…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
We study the effects of finite temperature on normal state properties of a metal near a quantum critical point to an antiferromagnetic or Ising-nematic state. At $T = 0$ bosonic and fermionic self-energies are traditionally computed within…
We investigate the necessary features of the pair interaction for the stabilization of self-assembled quantum quasicrystals in two-dimensional bosonic systems. Unlike the classical scenario, our results show that two-dimensional octagonal,…
Electronic and topological properties of materials are derived from the interplay between crystalline symmetry and dimensionality. Simultaneously introducing 'forbidden' symmetries via quasiperiodic ordering with low-dimensionality into a…
Quantum-mechanical analysis based on an exact sum rule is used to extract an semiclassical angle-dependent energy function for transition metal ions in biomolecules. The angular dependence is simple but different from existing classical…
The Penrose tiling is directly related to the atomic structure of certain decagonal quasicrystals and, despite its aperiodicity, is highly symmetric. It is known that the numbers 1, $-\tau $, $(-\tau)^2$, $(-\tau)^3$, ..., where $\tau…
In the Al-Co-Cu alloy system, both the decagonal quasicrystal with the space group of $P\overline{10}m2$ and its approximant Al$_{13}$Co$_4$ phase with monoclinic $Cm$ symmetry are present around 20 at.% Co-10 at.% Cu. In this study, we…
We discuss the potential advantages of calculating the effective mass of quasiparticles in the interacting electron liquid from the low-temperature free energy vis-a-vis the conventional approach, in which the effective mass is obtained…
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…
We use the quantum metric to understand the properties of quasicrystals, represented by the one-dimensional (1D) Fibonacci chain. We show that the quantum metric can relate the localization properties of the eigenstates to the…