Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications

Dye-sensitized solar cells (DSCs) offer the possibilities to design solar cells with a large flexibility in shape, color, and transparency. DSC research groups have been established around the worl ...

/pdf/dye-sensitized-solar-cells-50b0w2bhsr.pdf

Dye-Sensitized Solar Cells

Advancing perovskite solar cell technologies toward their theoretical power conversion efficiency (PCE) requires delicate control over the carrier dynamics throughout the entire device. By controlling the formation of the perovskite layer and careful choices of other materials, we suppressed carrier recombination in the absorber, facilitated carrier injection into the carrier transport layers, and maintained good carrier extraction at the electrodes. When measured via reverse bias scan, cell PCE is typically boosted to 16.6% on average, with the highest efficiency of ~19.3% in a planar geometry without antireflective coating. The fabrication of our perovskite solar cells was conducted in air and from solution at low temperatures, which should simplify manufacturing of large-area perovskite devices that are inexpensive and perform at high levels.

http://science.sciencemag.org/content/sci/345/6196/542.full.pdf

Interface engineering of highly efficient perovskite solar cells

We use high-order Raman scattering in a bulk dielectric to characterize coherent dynamics with precision typical for gas phase experiments. The experimental pump-probe approach allows for the simultaneous observation and separation in space and time of the individual contributions of different-order Raman processes to a coherent wave packet without relying on phase-matching conditions and within the same experimental geometry. We propose a novel technique to discriminate between stimulated excitation of vibronic levels in the impulsive and intermediate excitation regimes, futhermore allowing us to distinguish between different pathways contributing to the same fifth-order Raman processes.

Experimental observation of different-order components of a vibrational wave packet in a bulk dielectric using high-order Raman scattering.

Investigation of the photoinduced processes in pure C60 films was performed by means of sub-100 fs resolution spectrometer. Excitation by 100 fs laser pulses with photon energy above and below the mobility edge revealed that both charged and neutral components appear during the excitation pulse. At both excitation wavelengths electrons and holes are generated by direct optical excitation and not due to singlet-singlet annihilation. Anions are created with a delay of 10-13 - 10-11s in a result of electrons capture by C60 molecules.© (2002) COPYRIGHT SPIE--The International Society for Optical Engineering. Downloading of the abstract is permitted for personal use only.

Femtosecond pump-probe investigation of primary stages of charge carriers generation in C60 films

Femtosecond pump-probe investigation of primary stages of charge carriers generation in C 60 films

Organic Photovoltaics: Low Band Gap Polymer Solar Cells With Minimal Voltage Losses (Adv. Energy Mater. 18/2016)

We analyzed ultrafast photocarrier generation in single crystal CH 3 NH 3 PbI 3 perovskite through time-resolved terahertz spectroscopy. We find a Drude-Lorentz type conductivity spectra with a carrier mobility of 35 cm2/Vs and a Lorentzian component at 45 meV possibly due to intra-excitonic transitions.

Optical pump — Multi-THz probe spectroscopy of a single crystal organic hybrid lead halide perovskite

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