47,317 research outputs found
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
No full textThe electrostatic continuum solvent model developed by [Fattebert and Gygi J. Comput. Chem. 23, 662 (2002); Int. J. Quantum Chem. 93, 139 (2003)] is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute. Despite its simplicity, the cavitation contribution calculated by this approach is found to be in remarkable agreement with that obtained by more complex algorithms relying on a large set of parameters. Our model allows for very efficient Car-Parrinello simulations of finite or extended systems in solution and demonstrates a level of accuracy as good as that of established quantum-chemistry continuum solvent methods. We apply this approach to the study of tetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insights on the dimerization phenomenon
Workshop report. Linear-Scaling Ab Initio Calculations: Applications and Future Directions
No full textThe study of properties and of processes in materials, frequently hinges upon understanding phenomena which originate at the atomic level. In such cases the accurate description of the interactions between large numbers of atoms is critical and in turn requires the accurate description of the electrons which play a crucial role in the bonding of atoms into molecules, surfaces and solids. This can only be achieved by solving the equations of quantum mechanics. These
equations are too complicated to solve exactly; however their solutions can be approximated by computational techniques. The most accurate ? but also most computationally demanding ? are the “ab initio” techniques which do not use any empirical adjustable parameters. Amongst them, the Density Functional Theory (DFT) formulation of quantum mechanics stands out as an excellent compromise between accuracy and computational efficiency. However, the applicability of ab initio techniques is severely limited by poor scaling: the computational effort needed to perform an ab initio calculation increases with (at least) the third power of the number of atoms, N. This cubic-scaling bottleneck limits the number of atoms we can study to a few hundred at most, even on parallel supercomputers. To overcome this length-scale limitation, a number of researchers worldwide have been pioneering the development of a novel class of ab initio methods with linear-scaling or “Order N” (O(N)) computational cost which nevertheless retain the same high level of accuracy as the conventional approaches. While physically motivated, such methods have proved particularly hard to develop as they introduce highly non-trivial localisation constraints. Nevertheless, many major obstacles have been overcome and a number of O(N)
methods (SIESTA, CONQUEST, ONETEP, etc.) for ground state DFT calculations on systems with a gap (e.g. molecules, semiconductors and insulators) are now available and have reached a state of maturity that allows them to be used to study ”real” materials. The particular focus of this workshop is therefore to look forward to what can be achieved in the next few years. Our aim is twofold: (1) As O(N) methods are currently extending the applicability of DFT calculations
to problems involving biomolecules and nanostructures they are leading to completely new levels of understanding of these systems. This CECAM meeting will give us the opportunity to make an appraisal of such large-scale simulations and their potential to connect more directly to experiments. (2) We also want to examine the options for extending linear-scaling to problems that cannot be treated by ground-state DFT but require other, more complex approaches. These include methods for treating metallic systems, excited states and wavefunction-based theories for including electronic correlation. Finding ways to transform these methods to linear-scaling
cost, and hence extent their applicability to the nano-scale, is the next big challenge that the community of developers of large-scale electronic structure methods is beginning to face. We
hope that this workshop will stimulate these major new O(N) methodological developments by bringing together the leading groups in the development of O(N) DFT methods with the leading
groups in the development of metal and excited-state or wavefunction-based methods. Strong emphasis during the workshop will be given to discussion in order to promote the exchange
of ideas between different communities (Physics, Chemistry, Materials Science, Biochemistry) which are all interested in large-scale applications with ab initio accuracy but are approaching
them from different perspectives
[Letter from Arthur S. Rosichan to J. L. Zuber - August 11, 1944]
No full textLetter from Arthur S. Rosichan to J. L. Zuber: August 11, 1944. Subject of the letter is the author moving to Houston to work for the Jewish Community Council
Evidence for the decay B0→J/ψω and measurement of the relative branching fractions of meson decays to J/ψη and J/ψη′
No full textFirst evidence of the B 0 → J / ψ ω decay is found and the B s 0 → J / ψ η and B s 0 → J / ψ η ′ decays are studied using a dataset corresponding to an integrated luminosity of 1.0 fb -1 collected by the LHCb experiment in proton-proton collisions at a centre-of-mass energy of sqrt(s) = 7 TeV. The branching fractions of these decays are measured relative to that of the B 0 → J / ψ ρ 0 decay:frac(B (B 0 → J / ψ ω), B (B 0 → J / ψ ρ 0)) = 0.89 ± 0.19 (stat) - 0.13 + 0.07 (syst),frac(B (B s 0 → J / ψ η), B (B 0 → J / ψ ρ 0)) = 14.0 ± 1.2 (stat) - 1.5 + 1.1 (syst) - 1.0 + 1.1 (frac(f d, f s)),frac(B (B s 0 → J / ψ η ′), B (B 0 → J / ψ ρ 0)) = 12.7 ± 1.1 (stat) - 1.3 + 0.5 (syst) - 0.9 + 1.0 (frac(f d, f s)), where the last uncertainty is due to the knowledge of f d / f s, the ratio of b-quark hadronization factors that accounts for the different production rate of B 0 and B s 0 mesons. The ratio of the branching fractions of B s 0 → J / ψ η ′ and B s 0 → J / ψ η decays is measured to befrac(B (B s 0 → J / ψ η ′), B (B s 0 → J / ψ η)) = 0.90 ± 0.09 (stat) - 0.02 + 0.06 (syst)
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
No full textThe electrostatic continuum solvent model developed by [Fattebert and Gygi J. Comput. Chem. 23, 662 (2002); Int. J. Quantum Chem. 93, 139 (2003)] is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute. Despite its simplicity, the cavitation contribution calculated by this approach is found to be in remarkable agreement with that obtained by more complex algorithms relying on a large set of parameters. Our model allows for very efficient Car-Parrinello simulations of finite or extended systems in solution and demonstrates a level of accuracy as good as that of established quantum-chemistry continuum solvent methods. We apply this approach to the study of tetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insights on the dimerization phenomenon. (c) 2006 American Institute of Physics.THEO
Precision measurements of B[psi(3686) -> pi(+)pi(-)J/psi] and B[J/psi -> l(+)l(-)]
No full text<p>Based on (106.41 +/- 0.86) x 10(6) psi(3686) events collected with the BESIII detector at the BEPCII collider, the branching fractions of psi(3686) -> pi(+)pi(-)J/psi, J/psi -> e(+)e(-), and J/psi -> mu(+)mu(-) are measured. We obtain B[psi(3686) -> pi(+)pi(-)J/psi] = (34.98 +/- 0.02 +/- 0.45)%, B[J/psi -> e(+)e(-)] = (5.983 +/- 0.007 +/- 0.037)%, and B[J/psi -> mu(+)mu(-)] = (5.973 +/- 0.0007 +/- 0.038)%. The measurement of B[psi(3686) -> pi(+)pi(-)J/psi] confirms the CLEO-c measurement, and is apparently larger than the others. The measured J/psi leptonic decay branching fractions agree with previous experiments within one standard deviation. These results lead to B[J/psi -> l(+)l(-)] = (5.978 +/- 0.005 +/- 0.040)% by averaging over the e(+)e(-) and mu(+)mu(-) channels and a ratio of B[J/psi -> e(+)e(-)]/B[J/psi -> mu(+)mu(-)] = 1.0017 +/- 0.0017 +/- 0.0033, which tests e- mu universality at the four tenths of a percent level. All the measurements presented in this paper are the most precise in the world to date.</p>
The economic and fiscal impacts of Hurricane Sandy in New Jersey, a macroeconomic analysis
No full textThis report estimates the macroeconomic and fiscal impacts of Hurricane Sandy on the economy of New Jersey using the R/ECON™ forecasting model of the state’s economy. The model consists of more than 250 quarterly time-series equations and 30 employment sectors.The analysis takes into account both the economic losses resulting from the hurricane and the offsetting positive economic impacts associated with recovery and reconstruction spending in the months and years following the storm.However, the estimates of impacts depend upon the restoration expenditures actually being made. If the funds for these restoration and recovery expenditures are not made available, the offsetting positive impacts to the economy will not occur and the New Jersey economy will be significantly damaged. See Section 3 for estimates of the negative impacts if restoration expenditures are not made.This report was published as Issue Paper Number 34, January 2013, in Rutgers Regional Report
Measurement of the ratio of prompt χ c to J / ψ production in pp collisions at √s = 7 TeV
No full textThe prompt production of charmonium χ c and J / ψ states is studied in proton-proton collisions at a centre-of-mass energy of √s = 7 TeV at the Large Hadron Collider. The χ c and J / ψ mesons are identified through their decays χ c → J / ψ γ and J / ψ → μ + μ - using 36 pb - 1 of data collected by the LHCb detector in 2010. The ratio of the prompt production cross-sections for χ c and J / ψ, σ (χ c → J / ψ γ) / σ (J / ψ), is determined as a function of the J / ψ transverse momentum in the range 2 < p T J / ψ < 15 GeV / c. The results are in excellent agreement with next-to-leading order non-relativistic expectations and show a significant discrepancy compared with the colour singlet model prediction at leading order, especially in the low p T J / ψ region
Mind world of J. L. Borges
No full textV diplomskem delu predstavljam izjemnega avtorja J. L. Borgesa. Obravnavam njegovo življenje in opus. Osredotočim se na njegov idejni svet in z zgodbami izpod njegovega peresa razgrinjam tesno povezanost, predvsem s Schopenhauerjem, ter razmišljam o glavnih temah in motivih in navezavi le teh s filozofijo.In my degree paper I am writing about amazing author J. L. Borges. This thesis deals with author\u27s life and his work. I am focusing on his mind world and with help of his short stories I am looking for close connection between Borges and Schopenhauer. I am thinking about main topics and motives and also about their connection with philosophy
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