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Atomistic Calculations Predict That Boron Incorporation Increases The Efficiency Of Leds（图）
Atomistic Calculations Predict Boron Incorporation Increases Leds
2017/12/18
High-power white LEDs face the same problem that Michigan Stadium faces on game day — too many people in too small of a space. Of course, there are no people inside of an LED. But there are many elect...
Cell Modeling Tool Makes Complex Calculations User-Friendly（图）
Cell Modeling Tool Complex Calculations User-Friendly
2017/10/25
Programming a molecular biology experiment can be similar to playing Sudoku; both are simple if you’re working with only a few molecules or a small grid, but they explode in complexity as they grow. N...
Calculations of the Electric Fields in Liquid Solutions
Calculations Electric Fields Liquid Solutions
2016/5/25
The electric field created by a condensed-phase environment is a powerful and convenient descriptor for intermolecular interactions. Not only does it provide a unifying language to compare many differ...
A comparison of f0F hmE model calculations with El Arenosillo digisonde observations. Seasonal variations
Ionospheric E-layer-theoretical modeling solar EUV nitric oxide
2015/10/8
Seasonal variations of hmE and f0F2 are analyzed using El Arenosillo digisonde observations during solar minimum (1995-1996). Unlike some widely used empirical models daytime hmE show seasonal variati...
A FAST PARALLEL ALGORITHM FOR SELECTED INVERSION OF STRUCTURED SPARSE MATRICES WITH APPLICATION TO 2D ELECTRONIC STRUCTURE CALCULATIONS
selected inversion parallel algorithm electronic structure calculation
2015/7/14
An efficient parallel algorithm is presented for computing selected components of A−1 where A is a structured symmetric sparse matrix. Calculations of this type are useful for several applicatio...
POLE EXPANSION FOR SOLVING A TYPE OF PARAMETRIZED LINEAR SYSTEMS IN ELECTRONIC STRUCTURE CALCULATIONS
Pole expansion approximation theory parametrized linear systems electronic structure calculation
2015/7/14
We present a new method for solving parametrized linear systems. Under certain assumptions on the parametrization, solutions to the linear systems for all parameters can be accurately approximated by ...
Quantum-Monte-Carlo Calculations for Bosons in a Two-Dimensional Harmonic Trap
Bose system the boson harmonic trap condensate oil fractions super fluid density gas condensate
2014/12/22
Path-Integral-Monte-Carlo simulation has been used to calculate the properties of a two-dimensional (2D) interacting Bose system. The bosons interact with hard-core potentials and are confined to a ha...
Quantum-Monte-Carlo calculations for Bosons in a two-dimensional harmonic trap
Simulation of the bose system bosons harmonic trap the fluid density
2014/12/22
Path-Integral-Monte-Carlo simulation has been used to calculate the properties of a two-dimensional (2D) interacting Bose system. The bosons interact with hard-core potentials and are confined to a ha...
Corrigendum to “Decoupling the effects of clear atmosphere and clouds to simplify calculations of the broadband solar irradiance at ground level” published in Geosci. Model Dev., 7, 1661–1669, 2014
clear atmosphere simplify calculations of the broadband solar irradiance
2014/12/19
Due to an oversight in the production process, the wrong
Fig. 2 was inserted into the manuscript. The correct figure
with its caption can be seen below.
Decoupling the effects of clear atmosphere and clouds to simplify calculations of the broadband solar irradiance at ground level
clear atmosphere clouds to simplify calculations broadband solar irradiance ground level
2014/12/19
In the case of infinite plane-parallel single- and double-layered cloud, the solar irradiance at ground level computed by a radiative transfer model can be approximated by the product of the irradianc...
Quantum mechanical calculations reveal the hidden states of enzyme active sites（图）
enzyme active sites Quantum mechanical
2014/12/1
Enzymes carry out fundamental biological processes such as photosynthesis, nitrogen fixation and respiration, with the help of clusters of metal atoms as “active” sites. But scientists lack basic info...
First-principles method for high-$Q$ photonic crystal cavity mode calculations
First-principles method high-$Q$ photonic crystal cavity mode calculations Optics
2012/4/24
We present a first-principles theory to compute radiation properties of ultra-high quality factor photonic crystal (PC) cavities using a basis of bound PC waveguide states. This method is used to comp...
Validity of Viscous Core Correction Models for Self-Induced Velocity Calculations
Validity of Viscous Core Correction Models Self-Induced Velocity Calculations Computational Physics
2012/4/20
Viscous core correction models are used in free wake simulations to remove the infinite velocities at the vortex centreline. It will be shown that the assumption that these corrections converge to the...
Direct Minimization for Ensemble Electronic Structure Calculations
Direct Minimization Ensemble Electronic Structure Calculations Computational Physics
2012/4/19
We consider a direct optimization approach for ensemble density functional theory electronic structure calculations. The update operator for the electronic orbitals takes the structure of the Stiefel ...
Direct minimization of electronic structure calculations with Householder reflections
Direct minimization of electronic structure calculations Householder reflections Computational Physics
2012/4/19
We consider a minimization scheme based on the Householder transport operator for the Grassman manifold, where a point on the manifold is represented by a m x n matrix with orthonormal columns. In par...