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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...
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...
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...
On the divergence of time-dependent perturbation theory applied to laser-induced molecular transitions: Analytical calculations (1)
time-dependent perturbation theory laser-induced molecular transitions Analytical calculations Mathematical Physics
2012/4/18
Shaped laser pulses are a powerful tool to induce population transfer between electronic molecular states, and time-dependent perturbation theory is suitable for a description of such a transfer in we...
Global Calculations of Density Waves and Gap Formation in Protoplanetary Disks using a Moving Mesh
Global Calculations Density Waves Gap Formation Protoplanetary Disks Moving Mesh
2012/2/29
We calculate the global quasi-steady state of a thin disk perturbed by a low-mass protoplanet orbiting at a fixed radius using extremely high-resolution numerical integrations of Euler's equations in ...
Testing the density matrix expansion against ab initio calculations of trapped neutron drops
density matrix neutron drops
2011/7/20
Microscopic input to a universal nuclear energy density functional can be provided through the density matrix expansion (DME), which has recently been revived and improved.
Quantum Monte Carlo calculations of spectroscopic overlaps in $A \leq 7$ nuclei
Quantum Monte Carlo calculations spectroscopic overlaps
2011/7/20
We present Green's function Monte Carlo calculations of spectroscopic overlaps for $A \leq 7$ nuclei. The realistic Argonne v18 two-nucleon and Illinois-7 three-nucleon interactions are used to genera...
Periodic Box FHNC calculations of neutron star crustal matter. (I)
Periodic Box FHNC calculations neutron star crustal matter
2011/7/20
Neutron star crustal matter, whose properties are relevant in many models aimed at explaining observed astrophysical phenomena, has so far always been studied using a mean field approach. In order to ...
Benchmark helium dimer and trimer calculations with a public few-body code
Benchmark helium dimer trimer calculations public few-body code
2011/8/2
Benchmark helium dimer and trimer calculations with a public few-body code.
Lagrange-mesh calculations and Fourier transform
Lagrange-mesh calculations Fourier transform
2011/9/1
The Lagrange-mesh method is a very accurate procedure to compute eigenvalues and eigenfunctions of a two-body quantum equation. The method requires only the evaluation of the potential at some mesh po...