Gradient type optimization methods for electronic structure calculations

The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called self-consistent field (SCF) iteration. A common observation is that the convergence of SCF is not clear theoretically while approaches with convergence guarantee for solving the latter are often not competitive to SCF numerically. In this paper, we study gradient type methods for solving the direct minimization problem by constructing new iterations along the gradient on the Stiefel manifold. Global convergence (i.e., convergence to a stationary point from any initial solution) as well as local convergence rate follows from the standard theory for optimization on manifold directly. A major computational advantage is that the computation of linear eigenvalue problems is no longer needed. The main costs of our approaches arise from the assembling of the total energy functional and its gradient and the projection onto the manifold. These tasks are cheaper than eigenvalue computation and they are often more suitable for parallelization as long as the evaluation of the total energy functional and its gradient is efficient. Numerical results show that they can outperform SCF consistently on many practically large systems.Comment: 24 pages, 11 figures, 59 references, and 1 acknowledgement

A new potential radiosensitizer: ammonium persulfate modified WCNTs

Radiotherapy plays a very important role in cancer treatment. Radiosensitizers have been widely used to enhance the radiosensitivity of cancer cells at given radiations. Here we fabricate multi-walled carbon nanotubes with ammonium persulfate, and get very short samples with 30-50 nanometer length. Cell viability assay show that f-WCNTs induce cell death significantly. We hypothesize that free radicals originated from hydroxyl and carbonyl groups on the surface of f-WCNTs lead cell damage

Polyethylenimine-Modified Multiwalled Carbon Nanotubes for Plasmid DNA Gene Delivery

An efficient molecular delivery technique based on the transporting high-molecular-weight PEI 600K-modified multiwalled carbon nanotubes (PEI 600K-MWCNTs) into cell membranes is reported. The PEI 600K-MWCNTs exhibit low cytotoxicity and its associated plasmid DNA (pDNA) is delivered to cells efficiently, and the green fluorescent protein (GFP) levels up to 18 times higher than that of naked DNA were observed

Free field realization of current superalgebra gl(m∣n)kgl(m|n)_k

We construct the free field representation of the affine currents, energy-momentum tensor and screening currents of the first kind of the current superalgebra $gl(m|n)_k$ uniformly for $m=n$ and $m\neq n$. The energy-momentum tensor is given by a linear combination of two Sugawara tensors associated with the two independent quadratic Casimir elements of $gl(m|n)$.Comment: Latex file, 15 page

Effect of weak measurement on entanglement distribution over noisy channels

Being able to implement effective entanglement distribution in noisy environments is a key step towards practical quantum communication, and long-term efforts have been made on the development of it. Recently, it has been found that the null-result weak measurement (NRWM) can be used to enhance probabilistically the entanglement of a single copy of amplitude-damped entangled state. This paper investigates remote distributions of bipartite and multipartite entangled states in the amplitudedamping environment by combining NRWMs and entanglement distillation protocols (EDPs). We show that the NRWM has no positive effect on the distribution of bipartite maximally entangled states and multipartite Greenberger-Horne-Zeilinger states, although it is able to increase the amount of entanglement of each source state (noisy entangled state) of EDPs with a certain probability. However, we find that the NRWM would contribute to remote distributions of multipartite W states. We demonstrate that the NRWM can not only reduce the fidelity thresholds for distillability of decohered W states, but also raise the distillation efficiencies of W states. Our results suggest a new idea for quantifying the ability of a local filtering operation in protecting entanglement from decoherence.Comment: 15 pages, 9 figures. Minor revision has been mad