27,722 research outputs found
Empirical corrections and pair interaction energies in the fragment molecular orbital method
The energy and analytic gradient are developed for FMO combined with the
Hartree-Fock method augmented with three empirical corrections (HF-3c). The
auxiliary basis set approach to FMO is extended to perform pair interaction
energy decomposition analysis. The FMO accuracy is evaluated for several
typical systems including 3 proteins. Pair interaction energies computed with
different approaches in FMO are compared for a water cluster and protein-ligand
complexes.Comment: Revised version accepted in Chemical Physics Letter
Weak randomness completely trounces the security of QKD
In usual security proofs of quantum protocols the adversary (Eve) is expected
to have full control over any quantum communication between any communicating
parties (Alice and Bob). Eve is also expected to have full access to an
authenticated classical channel between Alice and Bob. Unconditional security
against any attack by Eve can be proved even in the realistic setting of device
and channel imperfection. In this Letter we show that the security of QKD
protocols is ruined if one allows Eve to possess a very limited access to the
random sources used by Alice. Such knowledge should always be expected in
realistic experimental conditions via different side channels
Threshold concepts and metalearning capacity
This study operationalises the empowering concept of metalearning in the specific context of engagement with a threshold concept. An experience of metalearning was constituted in two parts. First students' awareness of themselves as learners is prompted by, and focuses on, a learning profile that is generated online through the completion of the Reflections on Learning Inventory (RoLI). Second, students are given an opportunity to interpret their respective profiles and write a short and undirected reflective account of their interpretation. The second part of the experience focuses not only on students' awareness but also on their capacity to control their future learning on the basis of their heightened awareness.
Dynamics of conduction blocks in a model of paced cardiac tissue
We study numerically the dynamics of conduction blocks using a detailed
electrophysiological model. We find that this dynamics depends critically on
the size of the paced region. Small pacing regions lead to stationary
conduction blocks while larger pacing regions can lead to conduction blocks
that travel periodically towards the pacing region. We show that this
size-dependence dynamics can lead to a novel arrhythmogenic mechanism.
Furthermore, we show that the essential phenomena can be captured in a much
simpler coupled-map model.Comment: 8 pages 6 figure
New Facts About Factor-Demand Dynamics: Employment, Jobs, and Workers
We provide a unified discussion of the relations among flows of workers, changes in employment and changes in the number of jobs at the level of the firm. Using the only available set of data (a nationally representative sample of Dutch firms in 1988 and 1990) we discover that: 1) Nearly half of all hiring is by firms where employment is not growing; 2) Over half of all firing is by firms that are not contracting; 3) Most firing is by firms that are also hiring; 4) Flows of workers within firms are small compared to flows into and out of firms; and 5) Accounting for simultaneous creation and destruction of jobs within firms adds roughly 15 percent to estimates of economywide job creation and destruction. The results imply that macroeconomic fluctuations can have substantial effects beyond those indicated by net employment changes at the firm level, and that studies of dynamic factor demand must account for variations in gross flows of workers.
Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program
An interface between semi-empirical methods and the polarized continuum model
(PCM) of solvation successfully implemented into GAMESS following the approach
by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy
gradients and is parallelized. For large molecules such as ubiquitin a
reasonable speedup (up to a factor of six) is observed for up to 16 cores. The
SCF convergence is greatly improved by PCM for proteins compared to the gas
phase
A Study of Anyon Statistics by Breit Hamiltonian Formalism
We study the anyon statistics of a dimensional Maxwell-Chern-Simons
(MCS) gauge theory by using a systemmetic metheod, the Breit Hamiltonian
formalism.Comment: 25 pages, LATE
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