相关论文: Total-energy-based prediction of a quasicrystal st…

The pressure-induced structural phase transition from diamond to beta-tin in silicon is an excellent test for theoretical total energy methods. The transition pressure provides a sensitive measure of small relative energy changes between…

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…

Exploring nonminimal-rank quasicrystals, which have symmetries that can be found in both periodic and aperiodic crystals, often provides new insight into the physical nature of aperiodic long-range order in models that are easier to treat.…

The unrelated discoveries of quasicrystals and topological insulators have in turn challenged prevailing paradigms in condensed-matter physics. We find a surprising connection between quasicrystals and topological phases of matter: (i)…

We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…

The conditions for forming quasicrystals and their approximants are stringent, normally requiring multiple length scales to stabilize the quasicrystalline order. Here we report an unexpected finding that the approximants and motifs of…

The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches. It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values. The key…

Partially quenched theories are theories in which the valence- and sea-quark masses are different. In this paper we calculate the nonanalytic one-loop corrections of some physical quantities: the chiral condensate, weak decay constants,…

The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…

Using electron diffraction, we show that free electron metals such as sodium and potassium form a highly regular quasiperiodic monolayer on the fivefold surface of icosahedral Al-Pd-Mn and that the quasiperiodicity propagates up to the…

We develop a general framework to study hyperuniformity of various mathematical models of quasicrystals. Using this framework we provide examples of non-hyperuniform quasicrystals which unlike previous examples are not limit-quasiperiodic.…

We develop an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and use it to construct a primary ultra-high pressure calibration based the equation of state of cubic boron nitride(c-BN). We…

We study the quantum tunneling of two one-dimensional quasi-condensates made of alkali-metal atoms, considering two different tunneling configurations: side-by-side and head-to-tail. After deriving the quasiparticle excitation spectrum, we…

From the quantum mechanical point of view, the electronic characteristics of quasicrystals are determined by the nature of their eigenstates. A practicable way to obtain information about the properties of these wave functions is studying…

Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…

Variational Monte Carlo calculations of the quasielectron and quasihole excitation energies in the fractional quantum Hall effect have been carried out at filling fractions $\nu=1/3$, 1/5, and 1/7. For the quasielectron both the trial wave…

The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…

The real-space variation quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) are used to calculate the quasiparticle energy bands and the quasiparticle effective mass of the paramagnetic and ferromagnetic two-dimensional…

We report a novel kind of dodecagonal quasicrystal that has so far never been observed, nor theoretically predicted. It is composed of axially stacked hexagonal particle layers, with 12-fold rotational symmetry induced by 30 degrees…

The growth of quasicrystals, i.e., aperiodic structures with long-range order, seeded from the melt is investigated using a dynamical phase field crystal model. Depending on the thermodynamic conditions, two different growth modes are…