1,917 research outputs found
Failure of density-matrix minimization methods for linear-scaling density-functional theory using the Kohn penalty-functional
Accepted versio
Fuel optimum stochastic attitude control
Numerical solution of stochastic Hamilton-Jacobi equation for fuel optimal spacecraft attitude control syste
Preconditioned iterative minimization for linear-scaling electronic structure calculations
Linear-scaling electronic structure methods are essential for calculations on large systems. Some of these approaches use a systematic basis set, the completeness of which may be tuned with an adjustable parameter similar to the energy cut-off of plane-wave techniques. The search for the electronic ground state in such methods suffers from an ill-conditioning which is related to the kinetic contribution to the total energy and which results in unacceptably slow convergence. We present a general preconditioning scheme to overcome this ill-conditioning and implement it within our own first-principles linear-scaling density functional theory method. The scheme may be applied in either real space or reciprocal space with equal success. The rate of convergence is improved by an order of magnitude and is found to be almost independent of the size of the basis
Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation
[[abstract]]The ground statepotential energy surface for CO chemisorption across Pd{110} has been calculated using density functional theory with gradient corrections at monolayer coverage. The most stable site corresponds well with the experimental adsorption heat, and it is found that the strength of binding to sites is in the following order: pseudo-short-bridge>atop>long-bridge>hollow. Pathways and transition states for CO surfacediffusion, involving a correlation between translation and orientation, are proposed and discussed.[[notice]]補正完畢[[journaltype]]國外[[booktype]]紙本[[countrycodes]]US
Prediction of GABARAP interaction with the GABA type A receptor.
We have performed docking simulations on GABARAP interacting with the GABA type A receptor using SwarmDock. We have also used a novel method to study hydration sites on the surface of these two proteins; this method identifies regions around proteins where desolvation is relatively easy, and these are possible locations where proteins can bind each other. There is a high degree of consistency between the predictions of these two methods. Moreover, we have also identified binding sites on GABARAP for other proteins, and listed possible binding sites for as yet unknown proteins on both GABARAP and the GABA type A receptor intracellular domain
Single-molecule and super-resolved imaging deciphers membrane behavior of onco-immunogenic CCR5
The ability of tumors to establish a pro-tumorigenic microenvironment is an important point of investigation in the search for new therapeutics. Tumors form microenvironments in part by the “education” of immune cells attracted via chemotactic axes such as that of CCR5-CCL5. Further, CCR5 upregulation by cancer cells, coupled with its association with pro-tumorigenic features such as drug resistance and metastasis, has suggested CCR5 as a therapeutic target. However, with several conformational “pools” being reported, phenotypic investigations must be capable of unveiling conformational heterogeneity. Addressing this challenge, we performed super-resolution structured illumination microscopy (SIM) and single molecule partially TIRF-coupled HILO (PaTCH) microscopy of CCR5 in fixed cells. SIM data revealed a non-random spatial distribution of CCR5 assemblies, while Intensity-tracking of CCR5 assemblies from PaTCH images indicated dimeric sub-units independent of CCL5 perturbation. These biophysical methods can provide important insights into the structure and function of onco-immunogenic receptors and many other biomolecules
Making tea: a human centred approach to designing a pervasive smart lab notebook
The methodology used to design a useful and workable laboratory electronic notebook is described along with some of the technology needed to implement the smart lab systems
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Role of spin in the calculation of Hubbard U and Hund's J parameters from first principles
The density functional theory (DFT)+ method is a pragmatic and effective
approach for calculating the ground-state properties of strongly-correlated
systems, and linear response calculations are widely used to determine the
requisite Hubbard parameters from first principles. We provide a detailed
treatment of spin within this linear response approach, demonstrating that the
conventional Hubbard formula, unlike the conventional DFT+ corrective
functional, incorporates interactions that are off-diagonal in the spin indices
and places greater weight on one spin channel over the other. We construct
alternative definitions for Hubbard and Hund's parameters that are consistent
with the contemporary DFT+ functional, expanding upon the minimum-tracking
linear response method. This approach allows Hund's and spin-dependent
parameters to be calculated with the same ease as for the standard Hubbard .
Our methods accurately reproduce the experimental band gap, local magnetic
moments, and the valence band edge character of manganese oxide, a canonical
strongly-correlated system. We also apply our approach to a complete series of
transition-metal complexes [M(HO)] (for M = Ti to Zn), showing
that Hubbard corrections on oxygen atoms are necessary for preserving bond
lengths, and demonstrating that our methods are numerically well-behaved even
for near-filled subspaces such as in zinc. However, spectroscopic properties
appear beyond the reach of the standard DFT+ approach. Collectively, these
results shed new light on the role of spin in the calculation of the corrective
parameters and , and point the way towards avenues for further
development of DFT+-type methods
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