Quantum cohomology of minuscule homogeneous spaces II : Hidden symmetries

We prove that the quantum cohomology ring of any minuscule or cominuscule homogeneous space, once localized at the quantum parameter, has a non trivial involution mapping Schubert classes to multiples of Schubert classes. This can be stated as a strange duality property for the Gromov-Witten invariants, which turn out to be very symmetric.Comment: 17 page

Phonon-phonon interactions in transition metals

In this paper the phonon self energy produced by anharmonicity is calculated using second order many body perturbation theory for all bcc, fcc and hcp transition metals. The symmetry properties of the phonon interactions are used to obtain an expression for the self energy as a sum over irreducible triplets, very similar to integration in the irreducible part of the Brillouin zone for one particle properties. The results obtained for transition metals shows that the lifetime is on the order of 10^10 s. Moreover the Peierls approximation for the imaginary part of the self energy is shown to be reasonable for bcc and fcc metals. For hcp metals we show that the Raman active mode decays into a pair of acoustic phonons, their wave vector being located on a surface defined by conservation laws.Comment: 14 pages, 3 figure

Discovery of low thermal conductivity compounds with first-principles anharmonic lattice dynamics calculations and Bayesian optimization

Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within a limited exploration space. Here we report the virtual screening of a library containing 54,779 compounds. Our strategy is to search the library through Bayesian optimization using for the initial data the LTC obtained from first-principles anharmonic lattice dynamics calculations for a set of 101 compounds. We discovered 221 materials with very low LTC. Two of them have even an electronic band gap < 1 eV, what makes them exceptional candidates for thermoelectric applications. In addition to those newly discovered thermoelectric materials, the present strategy is believed to be powerful for many other applications in which chemistry of materials are required to be optimized.Comment: 6 pages, 4 figure

Implementation strategies in phonopy and phono3py

Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software projects, from anywhere, remotely via the internet. The phonopy and phono3py codes are widely used open source phonon calculation codes. This review describes a collection of computational methods and techniques as implemented in these codes and shows their implementation strategies as a whole, aiming to be useful for the community. Some of the techniques presented here are not limited to phonon calculations and may therefore be useful in other area of condensed matter physics

On the equivariant cohomology of Hilbert schemes of points in the plane

Let $S$ be the affine plane regarded as a toric variety with an action of the 2-dimensional torus $T$. We study the equivariant Chow ring $A_{K}^*(Hilb^n(S))$ of the punctual Hilbert scheme $Hilb^n(S)$ with equivariant coefficients inverted. We compute base change formulas in $A_{K}^*(Hilb^n(S))$ between the natural bases introduced by Nakajima, Ellingsrud and Str{\o}mme, and the classical basis associated with the fixed points. We compute the equivariant commutation relations between creation/annihilation operators. We express the class of the small diagonal in $Hilb^n(S)$ in terms of the equivariant Chern classes of the tautological bundle. We prove that the nested Hilbert scheme $Hilb^[n,n+1](S)$ parametrizing nested punctual subschemes of degree $n$ and $n+1$ is irreducible