Accelerating VASP electronic structure calculations using graphic processing units

We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We show that high-performance computers equipped with graphics processing units (GPUs) as accelerators may reduce drastically the computation time when offloading these sections to the graphic chips. The procedure consists of (i) profiling the performance of the code to isolate the time-consuming parts, (ii) rewriting these so that the algorithms become better-suited for the chosen graphic accelerator, and (iii) optimizing memory traffic between the host computer and the GPU accelerator. We chose to accelerate VASP with NVIDIA GPU using CUDA. We compare the GPU and original versions of VASP by evaluating the Davidson and RMM-DIIS algorithms on chemical systems of up to 1100 atoms. In these tests, the total time is reduced by a factor between 3 and 8 when running on n (CPU core + GPU) compared to n CPU cores only, without any accuracy loss. © 2012 Wiley Periodicals, Inc.     

Kinetics of thermal reaction HOCl ⇄ H(<Superscript>2</Superscript><Emphasis Type="Italic">S</Emphasis>) + OCl(<Emphasis Type="Italic">X</Emphasis><Superscript>2</Superscript>Π<Subscript><Emphasis Type="Italic">i</Emphasis></Subscript>) in gas phase

The kinetics of gas reaction \(HOCl\underset{{k_r }}{\overset{{k_f }}{\longleftrightarrow}}H(^2 S) + OCl(X^2 \Pi _i )\) was analyzed by the MP4 method. In the temperature range of 100–373 K the rate constants k _f and k _r and equilibrium constant K were changed from 1.10 × 10^?220 to 1.17 × 10^?52 s^?1, from 2.89 × 10^?16 to 1.68 × 10^?5s^?1 and from 3.80 × 10^?205 to 6.96 × 10^?48 respectively. In the above temperature range, the activation energy of the forward reaction (E _f) is 105.05 kcal/mol. In the same temperature interval there are two kinetic domains for the reverse reaction with activation energies (E _r1 = 5.53 kcal/mol when T is 100–273 K and E _r2 = 14.50 kcal/mol when T is 273–373 K, respectively.     

Regularity of Intermittent Bursts in BriggsRauscher Oscillating Systems with Phenol

The intermittency or intermittent bursting as the type of dynamic state when two qualitatively different behaviors replace one another randomly during the course of the reaction, although all the control parameters remain constant, is found in the Briggs? Rauscher oscillating system moderated by a very small amount of phenol. Within a range of phenol concentrations, the oscillation amplitude is diminished considerably, and after oscillations cease, they repeat intermittently, giving several bursts of oscillations. For the concentrations used here, the range of phenol concentrations where intermittent bursting oscillations occur in a closed reactor is ca. 1.8×10^?5 to 3.6×10^?5 M . Bursting also occurs in an open reactor and can be sustained indefinitely at 5.53×10^?5 M concentration. The intermittent bursting behavior is robust, and can be achieved at a variety of conditions.     

Numerical evidence of complex nonlinear phenomena of the Belousov-Zhabotinsky oscillatory reaction under batch conditions

By numerical calculations based on our previously proposed model with Br₂O intermediate species we were able to simulate complex evolution of the Belousov-Zhabotinsky (BZ) reaction under batch conditions. In the defined region of initial malonic acid concentration [MA]₀ (1.00 × 10^?3 mol dm³ ≤ [MA]₀ ≤ 1.50 mol dm^?3) different sequences of regular and complex periodic and aperiodic oscillations were obtained. It is noticed that the bromine evaporation significantly affects the dynamics of the reaction.     

Large deviation spectra of chaotic time series from Bray-Liebhafsky reaction

We applied multifractal analysis on time series obtained by deterministic simulation of the Bray-Liebhafsky oscillatory reaction. Large deviation spectrum was used to represent multifractal properties of the attractor. We obtained spectrums with two peaks, one in region of low and the other in region of high values of Hölder exponent. Their intensity depends on flow rate. The method developed on the results from numerical simulations is tested on the experimental record from the same reaction system and multifractality of the time series is confirmed.     

Zhurnal Neorganicheskoi Khimii (Inorganic Chemistry) is 50

Chronicle

Zhurnal Neorganicheskoi Khimii (Inorganic Chemistry) is 50     

Reaction of dimethoxycarbene-DMAD zwitterion with 1,2-diones and anhydrides: a novel synthesis of highly substituted dihydrofurans and spirodihydrofurans

The zwitterion formed by the reaction of dimethoxycarbene and DMAD adds efficiently to one of the carbonyl groups of 1,2-dicarbonyl compounds and anhydrides to generate dihydrofurans and spirodihydrofurans in good yields. In many cases, the carbene inserts into the C-C bond of the dione to yield masked vicinal tricarbonyl systems.     

Recent advances in CAN mediated reactions in organic synthesis

The emergence of CAN as a versatile one-electron oxidant is attested by the wide range of reactions that can be executed by this reagent. The literature on CAN chemistry is updated in the present review while highlighting the reactions that make CAN an exceptional reagent.