Metallization of solid molecular hydrogen in two dimensions: Mott-Hubbard-type transition

We analyze the pressure-induced metal-insulator transition in a two-dimensional vertical stack of $H_2$ molecules in x-y plane, and show that it represents a striking example of the Mott-Hubbard-type transition. Our combined exact diagonalization approach, formulated and solved in the second quantization formalism, includes also simultaneous ab initio readjustment of the single-particle wave functions, contained in the model microscopic parameters. The system is studied as a function of applied side force (generalized pressure), both in the $H_2$-molecular and $H$-quasiatomic states. Extended Hubbard model is taken at the start, together with longer-range electron-electron interactions incorporated into the scheme. The stacked molecular plane transforms discontinuously into a (quasi)atomic state under the applied force via a two-step transition: the first between molecular insulating phases and the second from the molecular to the quasiatomic metallic phase. No quasiatomic insulating phase occurs. All the transitions are accompanied by an abrupt changes of the bond length and the intermolecular distance (lattice parameter), as well as by discontinuous changes of the principal electronic properties, which are characteristic of the Mott-Hubbard transition here associated with the jumps of the predetermined equilibrium lattice parameter and the effective bond length. The phase transition can be interpreted in terms of the solid hydrogen metallization under pressure exerted by e.g., the substrate covered with a monomolecular $H_2$ film of the vertically stacked molecules. Both the Mott and Hubbard criteria at the insulator to metal transition are discussed

Discontinuous transition of molecular-hydrogen chain to the quasi-atomic state: Exact diagonalization - ab initio approach

We obtain in a direct and rigorous manner a transition from a stable molecular hydrogen $nH_2$ single chain to the quasiatomic two-chain $2nH$ state. We devise an original method composed of an exact diagonalization in the Fock space combined with an ab initio adjustment of the single-particle wave function in the correlated state. In this approach the well-known problem of double-counting the interparticle interaction does not arise at all. The transition is strongly discontinuous, and appears even for relatively short chains possible to tackle, $n=3\div6$. The signature of the transition as a function of applied force is a discontinuous change of the equilibrium intramolecular distance. The corresponding change of the Hubbard ratio $U/W$ reflects the Mott--Hubbard-transition aspect of the atomization. Universal feature of the transition relation to the Mott criterion for the insulator--metal transition is also noted. The role of the electron correlations is thus shown to be of fundamental significance.Comment: 6 pages, 5 figures, 1 tabl

Combined shared and distributed memory ab-initio computations of molecular-hydrogen systems in the correlated state: process pool solution and two-level parallelism

An efficient computational scheme devised for investigations of ground state properties of the electronically correlated systems is presented. As an example, $(H_{2})_{n}$ chain is considered with the long-range electron-electron interactions taken into account. The implemented procedure covers: (i) single-particle Wannier wave-function basis construction in the correlated state, (ii) microscopic parameters calculation, and (iii) ground state energy optimization. The optimization loop is based on highly effective process-pool solution - specific root-workers approach. The hierarchical, two-level parallelism was applied: both shared (by use of Open Multi-Processing) and distributed (by use of Message Passing Interface) memory models were utilized. We discuss in detail the feature that such approach results in a substantial increase of the calculation speed reaching factor of $300$ for the fully parallelized solution.Comment: 14 pages, 10 figures, 1 tabl

Metallization of atomic solid hydrogen within the extended Hubbard model with renormalized Wannier wave functions

We refer to our recent calculations (Eur. Phys. J. B, \textbf{86}, 252 (2013)) of metallization pressure of the three-dimensional simple-cubic crystal of atomic hydrogen and study the effect on the crucial results concocting from approximating the $1s$ Slater-type orbital function with a series of $p$ Gaussians. As a result, we find the critical metallization pressure $p_C = 102\ GPa$. The latter part is a discussion of the influence of zero-point motion on the stabilizing pressure. We show that in our model the estimate magnitude of zero-point motion carries a little effect on the critical metallization pressure at zero temperature.Comment: 4 pages, 5 figures, 1 tabl

Entrepreneurship and Economic Growth: An Investigation into the Relationship between Entrepreneurship and Total Factor Productivity Growth in the EU

Endogenous growth theory assigns an important role for entrepreneurship in the process of economic development. This paper sets to formally test the impact of entrepreneurship on economic growth. Entrepreneurship is represented by a number of proxy variables, whereas Total Factor Productivity is used as a measure of economic growth. Panel data of 26 European countries repeatedly sampled over a period of 11 years is used to estimate a Random Effects model. This study finds that entrepreneurship contributes to growth moderately. It is not, nonetheless, a dominant force shaping changes in TFP growth rates. Business Birth Rate, Self-employment Rate, Business Investment and Labour Productivity Growth were all found to be highly significant. The article concludes that more encompassing measure of entrepreneurship needs to be developed, one that would reflect the complexity of the notion.entrepreneurship, total factor productivity, economic growth, the EU

On Keller's conjecture in dimension seven

A cube tiling of $\mathbb{R}^d$ is a family of pairwise disjoint cubes $[0,1)^d+T=\{[0,1)^d+t:t\in T\}$ such that $\bigcup_{t\in T}([0,1)^d+t)=\mathbb{R}^d$. Two cubes $[0,1)^d+t$, $[0,1)^d+s$ are called a twin pair if $|t_j-s_j|=1$ for some $j\in [d]=\{1,\ldots, d\}$ and $t_i=s_i$ for every $i\in [d]\setminus \{j\}$. In $1930$, Keller conjectured that in every cube tiling of $\mathbb{R}^d$ there is a twin pair. Keller's conjecture is true for dimensions $d\leq 6$ and false for all dimensions $d\geq 8$. For $d=7$ the conjecture is still open. Let $x\in \mathbb{R}^d$, $i\in [d]$, and let $L(T,x,i)$ be the set of all $i$th coordinates $t_i$ of vectors $t\in T$ such that $([0,1)^d+t)\cap ([0,1]^d+x)\neq \emptyset$ and $t_i\leq x_i$. It is known that if $|L(T,x,i)|\leq 2$ for some $x\in \mathbb{R}^7$ and every $i\in [7]$ or $|L(T,x,i)|\geq 6$ for some $x\in \mathbb{R}^7$ and $i\in [7]$, then Keller's conjecture is true for $d=7$. In the present paper we show that it is also true for $d=7$ if $|L(T,x,i)|=5$ for some $x\in \mathbb{R}^7$ and $i\in [7]$. Thus, if there is a counterexample to Keller's conjecture in dimension seven, then $|L(T,x,i)|\in \{3,4\}$ for some $x\in \mathbb{R}^7$ and $i\in [7]$.Comment: 37 pages, 7 figures. arXiv admin note: substantial text overlap with arXiv:1304.163