Search results for "Density"
showing 10 items of 4402 documents
Event generation and statistical sampling for physics with deep generative models and a density information buffer
2021
Simulating nature and in particular processes in particle physics require expensive computations and sometimes would take much longer than scientists can afford. Here, we explore ways to a solution for this problem by investigating recent advances in generative modeling and present a study for the generation of events from a physical process with deep generative models. The simulation of physical processes requires not only the production of physical events, but to also ensure that these events occur with the correct frequencies. We investigate the feasibility of learning the event generation and the frequency of occurrence with several generative machine learning models to produce events l…
The first-principles treatment of the electron-correlation and spin-orbital effects in uranium mononitride nuclear fuels.
2012
The DFT+U calculations were employed in a detailed study of the strong electron correlation effects in a promising nuclear fuel-uranium mononitride (UN). A simple method for solving the multiple minima problem in DFT+U simulations and insure obtaining the correct ground state is suggested and applied. The crucial role of spin-orbit interactions in reproduction of the U atom total magnetic moment is demonstrated. Basic material properties (the lattice constants, the spin- and total magnetic moments on U atoms, the magnetic ordering, and the density of states) were calculated varying the Hubbard U-parameter. By varying the tetragonal unit cell distortion, the meta-stable states have been care…
Density Functional Theory Calculations On Magnetic Properties Of Actinide Compounds
2011
ABSTRACTWe have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction (DFT+U). We have shown that the 3-k magnetic structure of UO2 is stabilized for the Hubbard parameter value of U=4.6 eV (while J=0.5 eV) when Dudarev’s formalism is used. UO2 keeps cubic shape in this structure. Two O atoms nearest to each U atom in direction of its magnetic moment move toward this U atom. Neither UN nor PuO2 shows the energetical preference for the rhombohedral distortion, in contrast to UO2, and, thus, no complex 3-k magnetic structu…
Whole genome sequencing of the black grouse (Tetrao tetrix): reference guided assembly suggests faster-Z and MHC evolution
2014
Background The different regions of a genome do not evolve at the same rate. For example, comparative genomic studies have suggested that the sex chromosomes and the regions harbouring the immune defence genes in the Major Histocompatability Complex (MHC) may evolve faster than other genomic regions. The advent of the next generation sequencing technologies has made it possible to study which genomic regions are evolutionary liable to change and which are static, as well as enabling an increasing number of genome studies of non-model species. However, de novo sequencing of the whole genome of an organism remains non-trivial. In this study, we present the draft genome of the black grouse, wh…
Parametrizations of density matrices
2011
This article gives a brief overview of some recent progress in the characterization and parametrization of density matrices of finite dimensional systems. We discuss in some detail the Bloch-vector and Jarlskog parametrizations and mention briefly the coset parametrization. As applications of the Bloch parametrization we discuss the trace invariants for the case of time dependent Hamiltonians and in some detail the dynamics of three-level systems. Furthermore, the Bloch vector of two-qubit systems as well as the use of the polarization operator basis is indicated. As the main application of the Jarlskog parametrization we construct density matrices for composite systems. In addition, some r…
IR fingerprints of U(VI) nitrate monoamides complexes: a joint experimental and theoretical study.
2010
Infrared spectra of 0.5 mol·L-1 uranium(VI) nitrate monoamide complexes in toluene have been recorded and compared with infrared spectra calculated by DFT. The investigated monoamides were N,N- dimethylformamide (DMF), N,N-dibutylformamide (DBF), and N,N- dicyclohexylformamide (DcHF). The validity of DFT calculations for describing uranium nitrate monoamide complexes has been confirmed as a fair agreement between experimental and calculated spectra was obtained. Furthermore, a topological analysis of the electron density has been carried out to characterize monoamide-uranium interactions. From this work, it appears that the increase of stability of uranylmonoamide complexes may be directly …
New QM/MM implementation of the DFTB3 method in the gromacs package.
2015
The approximate density-functional tight-binding theory method DFTB3 has been implemented in the quantum mechanics/molecular mechanics (QM/MM) framework of the Gromacs molecular simulation package. We show that the efficient smooth particle–mesh Ewald implementation of Gromacs extends to the calculation of QM/MM electrostatic interactions. Further, we make use of the various free-energy functionalities provided by Gromacs and the PLUMED plugin. We exploit the versatility and performance of the current framework in three typical applications of QM/MM methods to solve biophysical problems: (i) ultrafast proton transfer in malonaldehyde, (ii) conformation of the alanine dipeptide, and (iii) el…
Proportional Small Sample Bias in Pricing Kernel Estimations
2014
Numerous empirical studies find pricing kernels that are not-monotonically decreasing; the findings are at odds with the pricing kernel being marginal utility of a risk-averse, so-called representative agent. We study in detail the common procedure which estimates the pricing kernel as the ratio of two separate density estimations. In a first step, we analyze theoretically the functional dependence for the ratio of a density to its estimated density; this cautions the reader of potential computational issues coupled with statistical techniques. In a second step, we study this quantitatively; we show that small sample biases shape the estimated pricing kernel, and that estimated pricing kern…
Introducing Thermal Inertia for Monitoring Snowmelt Processes With Remote Sensing
2019
Thermal inertia has been successfully used in remote sensing applications that span from geology, geomorphology to hydrology. In this paper, we propose the use of thermal inertia for describing snow dynamics. Two different formulations of thermal inertia were tested using experimental and simulated data related to snowpack dynamics. Experimental data were acquired between 2012 and 2017 from an automatic weather station located in the western Italian Alps at 2,160 m. Simulations were obtained using the one‐dimensional multilayer Crocus model. Results provided evidences that snowmelt phases can be recognized, and average snowpack density can be estimated reasonably well from thermal inertia o…