Search results for "Computation"
showing 10 items of 7362 documents
Quantum Monte Carlo Simulations of Models Related to High-Tc Superconductivity on a Transputer Network
1991
Much of the insight into the low temperature behaviour of two-dimensional quantum antiferromagnets has been recently obtained by extensive Monte Carlo. These models are relevant in the study of the magnetic behaviour of high Tc compounds containing copper-oxide layers. While of little technical importance, the physical properties of these models are certainly important for the understanding of the new type of behaviour that leads to superconductivity under certain conditions.
G1-Blend between a Differentiable Superquadric of Revolution and a Plane or a Sphere Using Dupin Cyclides
2008
In this article, we present a method to perform G1-continuous blends between a differentiable superquadric of revolution and a plane or a sphere using Dupin cyclides. These blends are patches delimited by four lines of curvature. They allow to avoid parameterization problems that may occur when parametric surfaces are used. Rational quadratic Bezier curves are used to approximate the principal circles of the Dupin cyclide blends and thus a complex 3D problem is now reduced to a simpler 2D problem. We present the necessary conditions to be satisfied to create the blending patches and illustrate our approach by a number of superellipsoid/plane and superellipsoid/sphere blending examples.
Binding abilities of a chiral calix[4]resorcinarene: a polarimetric investigation on a complex case of study
2017
Polarimetry was used to investigate the binding abilities of a chiral calix[4]resorcinarene derivative, bearing L-proline subunits, towards a set of suitably selected organic guests. The simultaneous formation of 1:1 and 2:1 host–guest inclusion complexes was observed in several cases, depending on both the charge status of the host and the structure of the guest. Thus, the use of the polarimetric method was thoroughly revisited, in order to keep into account the occurrence of multiple equilibria. Our data indicate that the stability of the host–guest complexes is affected by an interplay between Coulomb interactions, π–π interactions, desolvation effects and entropy-unfavorable conformatio…
On the use of reduced active space in CASSCF calculations
2014
Abstract The complete active space self-consistent field (CASSCF) method is one of the most used approaches to explore theoretically non-adiabatic photochemical processes in medium-size molecular systems. It is also frequently utilized in direct dynamics studies because this method offers a reliable description of the electronic state mixing in the regions of surface crossings (conical intersections). In this context, however, the large computational demand required to perform such on-the-fly molecular dynamics simulations using CASSCF as the electronic structure method means that only relatively small active space can be handled (typically not more than 10 electrons distributed in 10 orbit…
Computation of the topological type of a real Riemann surface
2014
We present an algorithm for the computation of the topological type of a real compact Riemann surface associated to an algebraic curve, i.e., its genus and the properties of the set of fixed points of the anti-holomorphic involution τ \tau , namely, the number of its connected components, and whether this set divides the surface into one or two connected components. This is achieved by transforming an arbitrary canonical homology basis to a homology basis where the A \mathcal {A} -cycles are invariant under the anti-holomorphic involution τ \tau .
Characterization and Modelization of Surface Net Radiation through Neural Networks
2010
Artificial neural networks have shown to be a powerful tool for system modeling in a wide range of applications. In this chapter, the focus is on neural network applications to obtain qualitative/quantitative relationships between meteorological and soil parameters and net radiation, the latter being a significant term of the surface energy balance equation. By using a Multilayer Perceptron model an artificial neural network based on the above mentioned parameters, net radiation was estimated over a vineyard crop. A comparison has been made between the estimates provided by the Multilayer Perceptron and a linear regression model that only uses solar incoming shortwave radiation as input par…
Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure
2021
This research was partly funded by the Latvian Council of Science project No. LZP‐ 2020/2‐0009 (for R. Eglitis), as well as the ERAF Project No. 1.1.1.1/18/A/073. We express our gratitude for the financial support from Latvian–Ukraine cooperation Project No. Latvia–Ukraine LV‐ UA/2021/5. The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence has received funding from the European Unions Horizon 2020 Framework Pro‐ gramme H2020‐WIDESPREAD01‐2016‐2017‐Teaming Phase2 under Grant Agreement No. 739508, project CAMART2.
Reaction coordinates and transition states in enzymatic catalysis
2017
Enzymatic reactions are complex chemical processes taking place in complex dynamic environments. Theoretical characterization of these reactions requires the determination of the reaction coordinate and the transition state ensemble. This is not an easy task because many degrees of freedom may be involved in principle. We present recent efforts to find good enzymatic reaction coordinates and the implications of these findings in the interpretation of enzymatic efficiency. In particular, we analyze different strategies based on the use of minimum free energy paths and direct localization of the dividing surface on multidimensional free energy surfaces. Another strategy is based on the genera…
Water interaction with perfect and fluorine-doped Co3O4 (100) surface
2015
Abstract We report the results of theoretical investigations of water adsorption on undoped and fluorine-doped Co3O4 (100) surface by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics. We discuss the effect of fluorine-doping of the Co3O4 (100) surface and calculated oxygen evolution reaction overpotential based on the Gibbs free-energy diagram of undoped and F-doped surfaces.
GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent-excluding surface
1994
To understand and calculate the interactions of a solute with a solvent, a good method of computing the molecular surface is needed. Three kinds of surfaces may be used: the van der Waals Surface, the Accessible Surface, and the Molecular Surface. The latter is redefined in this article as the Solvent-Excluding Surface. The new algorithm for computing the Solvent-Excluding Surface included in the GEPOL93 program is described. GEPOL93 follows the same concept as former versions of GEPOL but with a full new algorithm. Thus, it computes the Solvent-Excluding Surface by filling the spaces not accessible to the solvent with a set of new spheres. The computation is controlled by three parameters:…