There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

/pdf/quantum-espresso-a-modular-and-open-source-software-project-4t6vlupbeh.pdf

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

Methylammonium lead-iodide (MAPbI3, MA: CH3–NH3) interfaced with rutile TiO2 is widely used in photovoltaic devices. These devices utilize the electron transfer from MAPbI3 to TiO2, which may not be explained solely by the band structures of the two bulk materials. To elucidate the interface dynamics and its impact on the electron transfer process, we have studied the interfacial features of a TiO2/MAPbI3 system. First principles calculations and ab initio molecular dynamics simulations show that the rotational freedom of MA present within the bulk is considerably suppressed due to interaction of MA with the TiO2 substrate, highlighting orientationally ordered MA at the interface. The optimized interface structure shows the C–N axis of MA titled towards the TiO2 surface so as to maximize the interaction between N-attached H and underlying O. The very short O⋯H⋯N distance with very large hydrogen bonding energy identifies short strong hydrogen bonding (SSHB) as the origin of structural re-organization at the interface. As for the electronic structure, this proton sharing between MA and TiO2 has a critical impact on the energy level alignment at the interface, thus driving the electron transfer process from MA to TiO2. Indeed, significant reduction in the electron transfer barrier is observed for the energetically optimal interface configuration which promotes the electron transfer across the interface and photovoltaic properties.

Organic cation steered interfacial electron transfer within organic–inorganic perovskite solar cells

The isolated (1:1) complex of para-chlorofluorobenzene with water has been investigated by IR/R2PI depletion spectroscopy and ab initio calculations on the geometry and IR spectra. Whereas three different isomers (σF, σCl, π) were located by theory, in the molecular beam experiments only the two σ isomers have been observed.

/pdf/on-the-microscopic-interaction-of-para-chlorofluorobenzene-ofujqin1ms.pdf

Kwang S. Kim

Papers

Organic cation steered interfacial electron transfer within organic–inorganic perovskite solar cells

On the microscopic interaction of para-chlorofluorobenzene with water

Synthesis of unsymmetrical chiral triaza-18-crown-6 and diaza-12-crown-4 with a pendant group

Self-assembled organic nanotubes and self-synthesized silver subnanowire arrays in an ambient solution phase

Erratum: “Structures, energies, and vibrational spectra of water undecamer and dodecamer: An ab initio study” [J. Chem. Phys. 114, 10749 (2001)]