The expressions for the 2nd-order mixed partial derivatives of Slater-Koster matrix elements at spherical coordinate singularities

In a recent publication it has been shown how to generate derivatives with respect to atom coordinates of Slater-Koster matrix elements for the tight binding (TB) modelling of a system. For the special case of a mixed second partial derivative at coordinate singularities only the results were stated in that publication. In this work, the derivation of these results is given in detail. Though it may seem rather `technical' and only applicable to a very special case, atomic configurations where the connecting vector between the two atoms involved in a two-centre matrix element is aligned along the z-axis (in the usual approach) require results for precisely this case. The expressions derived in this work have been implemented in the DINAMO code.Comment: 9 pages, no figure

Robust non-adiabatic molecular dynamics for metals and insulators

We present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method can simulate models of non-adiabatic electronic transitions, and test it against exact integration of the time-dependent Schroedinger equation. Unlike previous formulations of CEID, the accuracy of this scheme depends on a single tunable parameter which sets the level of atomic fluctuations included. The convergence to the exact dynamics by increasing the tunable parameter is demonstrated for a model two level system. This algorithm provides a smooth description of the non-adiabatic electronic transitions which satisfies the kinematic constraints (energy and momentum conservation) and preserves quantum coherence. The applicability of this algorithm to more complex atomic systems is discussed.Comment: 36 pages, 5 figures. Accepted for publication in Journal of Chemical Physic

Dilemma: Increase in Human Food Production or Use of Grasslands for Environmental and / or Social Purposes

In the title for this paper we find three major objectives: to feed the world, sustain the environment and provide resources for social purposes, and a dilemma. Even though the word ‘dilemma’ usually implies choice between undesirable alternatives, it is obvious that the alternatives here are not undesirable. Is the dilemma then, that we can only do one at the time, or that the consequences of favouring one over the other can lead to undesirable outcomes? It is my opinion that we are talking about the latter interpretation. It is the foreclosing of options by allowing one objective to dominate that concerns us and that poses a dilemma. How large this dilemma is depends on what we see the possibilities to be of using natural resources, i.e. grasslands in our case, to achieve all three objectives simultaneously

Automatic Generation of Matrix Element Derivatives for Tight Binding Models

Tight binding (TB) models are one approach to the quantum mechanical many particle problem. An important role in TB models is played by hopping and overlap matrix elements between the orbitals on two atoms, which of course depend on the relative positions of the atoms involved. This dependence can be expressed with the help of Slater-Koster parameters, which are usually taken from tables. Recently, a way to generate these tables automatically was published. If TB approaches are applied to simulations of the dynamics of a system, also derivatives of matrix elements can appear. In this work we give general expressions for first and second derivatives of such matrix elements. Implemented in a computer program they obviate the need to type all the required derivatives of all occuring matrix elements by hand.Comment: 11 pages, 2 figure

Deconvolution for an atomic distribution: rates of convergence

Let $X_1,..., X_n$ be i.i.d.\ copies of a random variable $X=Y+Z,$ where $X_i=Y_i+Z_i,$ and $Y_i$ and $Z_i$ are independent and have the same distribution as $Y$ and $Z,$ respectively. Assume that the random variables $Y_i$'s are unobservable and that $Y=AV,$ where $A$ and $V$ are independent, $A$ has a Bernoulli distribution with probability of success equal to $1-p$ and $V$ has a distribution function $F$ with density $f.$ Let the random variable $Z$ have a known distribution with density $k.$ Based on a sample $X_1,...,X_n,$ we consider the problem of nonparametric estimation of the density $f$ and the probability $p.$ Our estimators of $f$ and $p$ are constructed via Fourier inversion and kernel smoothing. We derive their convergence rates over suitable functional classes. By establishing in a number of cases the lower bounds for estimation of $f$ and $p$ we show that our estimators are rate-optimal in these cases.Comment: 27 page

Conversion of hydroxyproline to pyrrole-2-carboxylic acid

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