Kwang S. Kim

Bio: Kwang S. Kim is an academic researcher from Ulsan National Institute of Science and Technology. The author has contributed to research in topics: Ab initio & Graphene. The author has an hindex of 97, co-authored 642 publications receiving 62053 citations. Previous affiliations of Kwang S. Kim include Asia Pacific Center for Theoretical Physics & IBM.

Hydrogen bonding between the water molecule and the hydroxyl radical (H2O⋅OH): The 2A‘ and 2A’ minima

Abstract: The two degenerate components of the OH radical 2Π ground electronic state give rise to independent minima (of 2A‘ and 2A’ symmetries) upon interaction with the water molecule These two minima have been investigated here for the first time using ab initio quantum mechanical methods Minimum, double zeta, double zeta plus polarization, and triple zeta plus double polarization basis sets have been employed in conjunction with self‐consistent‐field, second‐order perturbation, and configuration interaction methods At all levels of theory, the 2A‘ state is predicted to be the global minimum, with a dissociation energy De of about 35 kcal/mol The 2A’ state is predicted to lie about 1 kcal higher in energy Both minima occur for structures with OH⋅⋅⋅O linkages close to linear and are reminiscent of the water dimer However, the H⋅⋅⋅O distances (∼21 A for 2A‘, ∼22 A for 2A’) are significantly longer than observed for the water dimer Preliminary estimates of the H2O⋅OH vibrational frequencies are made

Antimony(III) Sulfide Thin Films as a Photoanode Material in Photocatalytic Water Splitting

Abstract: For the first time, we present exploratory investigations on the performance of thermally evaporated Sb2S3 thin film photoanodes for solar-assisted water-splitting applications. With a band gap of 1.72 eV, a 250 nm thick Sb2S3 photoanode showed a saturation photocurrent density of ∼600 μA cm(-2) measured at 1.0 V reversible hydrogen electrode (RHE) in 0.1 M Na2SO4 under 1-sun illumination, with an onset potential of ∼0.25 V RHE. However, subsequent photodegradation studies revealed that the material dissolves relatively quickly with the application of both illumination and bias. Nonetheless, Sb2S3 does have the advantage of having a relatively low optimal fabrication temperature of 300 °C and thus may have utility as a top cell absorber of a tandem device where the bottom cell is temperature sensitive, if protected from corrosion. Therefore, we characterized relevant aspects of the material in an attempt to explain the large difference between the theoretical maximum and measured current density. From our characterization it is believed that the photocatalytic efficiency of this material can be improved by modifying the surface to reduce optical reflection and addressing inherent issues such as high electrical resistivity and surface defects.

Effect of dimensionality on the electronic structure of Cu, Ag, and Au

Abstract: We investigated the changes in the electronic structure of Cu, Ag, and Au in going from three-dimensional (3D) to two-dimensional to one-dimensional structure. Compared to 3D case, the interatomic distance (cohesive energy per bond) shows significant drop (rise) as dimensionality decreases. The shallow $d$ bands of 3D become sharper and shallower, and for Cu (Au) reach just below (above) the Fermi level. This picture is very sensitive to the accuracy of the calculations and may affect the calculated properties of nanowires. The spin-orbit interaction is found to play a significant role in Au, altering the electronic structure considerably and increasing the number of conducting channels in 1D Au.

An Easy-to-Use Three-Dimensional Molecular Visualization and Analysis Program: POSMOL

Abstract: Molecular visualization software has the common objective of manipulation and interpretation of data from numerical simulations. They visualize many complicated molecular structures with personal computer and workstation, to help analyze a large quantity of data produced by various computational methods. However, users are often discouraged from using these tools for visualization and analysis due to the difficult and complicated user interface. In this regard, we have developed an easy-to-use three-dimensional molecular visualization and analysis program named POSMOL. This has been developed on the Microsoft Windows platform for the easy and convenient user environment, as a compact program which reads outputs from various computational chemistry software without editing or changing data. The program animates vibration modes which are needed for locating minima and transition states in computational chemistry, draws two and three dimensional (2D and 3D) views of molecular orbitals (including their atomic orbital components and these partial sums) together with molecular systems, measur es various geometrical parameters, and edits molecules and molecular structures.

Orbital selective Fermi surface shifts and mechanism of high T(c) superconductivity in correlated AFeAs (A=Li, Na).

Abstract: Based on the dynamical mean field theory and angle resolved photoemission spectroscopy, we have investigated the mechanism of high ${T}_{c}$ superconductivity in stoichiometric LiFeAs. The calculated spectrum is in excellent agreement with the measured angle resolved photoemission spectroscopy. The Fermi surface (FS) nesting, which is predicted in the conventional density functional theory method, is suppressed due to the orbital-dependent correlation effect within the dynamical mean field theory method. We have shown that such marginal breakdown of the FS nesting is an essential condition to the spin-fluctuation mediated superconductivity, while the good FS nesting in NaFeAs induces a spin density wave ground state. Our results indicate that a fully charge self-consistent description of the correlation effect is crucial in the description of the FS nesting-driven instabilities.

I and i

Abstract: 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 …

Fast parallel algorithms for short-range molecular dynamics

Abstract: 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.

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

Abstract: 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.

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

Abstract: 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。