Search results for "numerical [methods]"
showing 10 items of 500 documents
Introduction to molecular topology: basic concepts and application to drug design.
2012
In this review it is dealt the use of molecular topology (MT) in the selection and design of new drugs. After an introduction of the actual methods used for drug design, the basic concepts of MT are defined, including examples of calculation of topological indices, which are numerical descriptors of molecular structures. The goal is making this calculation familiar to the potential students and allowing a straightforward comprehension of the topic. Finally, the achievements obtained in this field are detailed, so that the reader can figure out the great interest of this approach.
Comments on 'SPICE Model of Photomultiplier Tube Under Different Bias Conditions'
2021
[EN] The paper ¿SPICE Model of Photomultiplier Tube Under Different Bias Conditions¿ is commented. We revisit the mathematical formulation to compensate for some ambiguities in the original manuscript, and point out some inconsistencies in the results and reproducibility of the simulations, as well as in the optimized parameters originally obtained with the PSPICE simulation engine. All simulations are recalculated with the NGSPICE software using the corrected parameters and compared against the original figures. The reproducibility of our simulations is independently verified with PSPICE, as well as by numerically solving the analytical system of non-linear equations using Newton¿s method …
Effects of nonlinearity and substrate’s deformability on modulation instability in NKG equation
2017
International audience; This article investigates combined effects of nonlinearities and substrate's deformability on modulational instability. For that, we consider a lattice model based on the nonlinear Klein-Gordon equation with an on-site potential of deformable shape. Such a consideration enables to broaden the description of energy-localization mechanisms in various physical systems. We consider the strong-coupling limit and employ semi-discrete approximation to show that nonlinear wave modulations can be described by an extended nonlinear Schrodinger equation containing a fourth-order dispersion component. The stability of modulation of carrier waves is scrutinized and the following …
GW190412: Observation of a binary-black-hole coalescence with asymmetric masses
2020
LIGO Scientific Collaboration and Virgo Collaboration: et al.
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings
2021
We present a derivation and efficient implementation of the formally complete analytic second derivatives for the domain-based local pair natural orbital second order Møller–Plesset perturbation theory (MP2) method, applicable to electric or magnetic field-response properties but not yet to harmonic frequencies. We also discuss the occurrence and avoidance of numerical instability issues related to singular linear equation systems and near linear dependences in the projected atomic orbital domains. A series of benchmark calculations on medium-sized systems is performed to assess the effect of the local approximation on calculated nuclear magnetic resonance shieldings and the static dipole …
Extension of the Launay Quantum Reactive Scattering Code and Direct Computation of Time Delays.
2019
Scattering computations, particularly within the realm of molecular physics, have seen an increase in study since the development of powerful quantum methods. These dynamical processes can be analyzed via (among other quantities) the duration of the collision process and the lifetime of the intermediate complex. We use the Smith matrix Q = -iℏS†dS/dE calculated from the scattering matrix S and its derivative with respect to the total energy. Its real part contains the state-to-state time delays, and its eigenvalues give the lifetimes of the metastable states [ Smith Phys. Rev. 1960 , 118 , 349 - 356 ]. We propose an extension of the Launay HYP3D code [ Launay and Le Dourneuf Chem. Phys. Let…
Efficient numerical integration of neutrino oscillations in matter
2016
A special purpose solver, based on the Magnus expansion, well suited for the integration of the linear three neutrino oscillations equations in matter is proposed. The computations are speeded up to two orders of magnitude with respect to a general numerical integrator, a fact that could smooth the way for massive numerical integration concomitant with experimental data analyses. Detailed illustrations about numerical procedure and computer time costs are provided.
Numerical modeling and design of a disk-type rotating permanent magnet induction pump
2016
Abstract Electromagnetic induction pumps with rotating permanent magnets appear to be the most promising devices to transport liquid metals in high-temperature applications. Here we present a numerical methodology to simulate the operation of one particular modification of these types of pumps: a disk-type induction pump. The numerical model allows for the calculation and analysis of the flow parameters, including the pressure–flow rate characteristics of the pump. The simulations are based on an iterative fully coupled scheme for electromagnetic and hydrodynamic solvers. The developed model is verified by comparing with experimental data obtained using a Pb-Bi loop test facility, for press…
Numerical Simulations of Jets from Active Galactic Nuclei
2019
Numerical simulations have been playing a crucial role in the understanding of jets from active galactic nuclei (AGN) since the advent of the first theoretical models for the inflation of giant double radio galaxies by continuous injection in the late 1970s. In the almost four decades of numerical jet research, the complexity and physical detail of simulations, based mainly on a hydrodynamical/magneto-hydrodynamical description of the jet plasma, have been increasing with the pace of the advance in theoretical models, computational tools and numerical methods. The present review summarizes the status of the numerical simulations of jets from AGNs, from the formation region in the neighborho…
A Radiation Fog Model with a Detailed Treatment of the Interaction between Radiative Transfer and Fog Microphysics
1990
Abstract A one-dimensional radiation fog model is presented which includes a detailed description of the interaction between atmospheric radiative transfer and the microphysical structure of the fog. Aerosol particles and activated cloud droplets are treated using a two-dimensional joint size distribution whereby the activation process of aerosols is explicitly modeled. For this purpose a new positive definite semi-Lagrangian advection scheme is developed that produces only small numerical diffusion and is numerically very efficient. For the radiative calculations, time dependent attenuation parameters are determined from the actual particle size distributions. The diffusional growth of the…