2,597 research outputs found
Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: the atoms Ga-Kr and In-Xe
We propose large-core correlation-consistent pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to homogenous catalysis, we recommend a combination of the standard cc-pVTZ basis set for first- and second-row elements, the presently derived SDB-cc-pVTZ basis set for heavier p-block elements, and for transition metals, the small-core [6s5p3d] Stuttgart-Dresden basis set-RECP combination supplemented by (2f1g) functions with exponents given in the Appendix to the present paper
Absorbing systematic effects to obtain a better background model in a search for new physics
This paper presents a novel approach to estimate the Standard Model
backgrounds based on modifying Monte Carlo predictions within their systematic
uncertainties. The improved background model is obtained by altering the
original predictions with successively more complex correction functions in
signal-free control selections. Statistical tests indicate when sufficient
compatibility with data is reached. In this way, systematic effects are
absorbed into the new background model. The same correction is then applied on
the Monte Carlo prediction in the signal region. Comparing this method to other
background estimation techniques shows improvements with respect to statistical
and systematical uncertainties. The proposed method can also be applied in
other fields beyond high energy physics
Quantitative study of valence and configuration interaction parameters of the Kondo semiconductors CeM2Al10 (M = Ru, Os and Fe) by means of bulk-sensitive hard x-ray photoelectron spectroscopy
The occupancy of the 4f^n contributions in the Kondo semiconductors
CeM2Al10(M = Ru, Os and Fe) has been quantitatively determined by means of
bulk-sensitive hard x-ray photoelectron spectroscopy (HAXPES) on the Ce 3d core
levels. Combining a configuration interaction scheme with full multiplet
calculations allowed to accurately describe the HAXPES data despite the
presence of strong plasmon excitations in the spectra. The configuration
interaction parameters obtained from this analysis -- in particular the
hybridization strength V_eff and the effective f binding energy Delta_f --
indicate a slightly stronger exchange interaction in CeOs2Al10 compared to
CeRu2Al10, and a significant increase in CeFe2Al10. This verifies the
coexistence of a substantial amount of Kondo screening with magnetic order and
places the entire CeM2Al10 family in the region of strong exchange
interactions.Comment: 9 pages, 4 figures, submitted to Physical Review
CeRuSn: a strongly correlated material with nontrivial topology
Topological insulators form a novel state of matter that provides new
opportunities to create unique quantum phenomena. While the materials used so
far are based on semiconductors, recent theoretical studies predict that also
strongly correlated systems can show non-trivial topological properties,
thereby allowing even the emergence of surface phenomena that are not possible
with topological band insulators. From a practical point of view, it is also
expected that strong correlations will reduce the disturbing impact of defects
or impurities, and at the same increase the Fermi velocities of the topological
surface states. The challenge is now to discover such correlated materials.
Here, using advanced x-ray spectroscopies in combination with band structure
calculations, we infer that CeRuSn is a strongly correlated material
with non-trivial topology.Comment: 10 pages, 6 figures, submitted to Scientific Report
Magnesium Polymer Electrolytes Based on the Polycarbonate Poly(2-butyl-2-ethyltrimethylene-carbonate)
Magnesium electrolytes based on a polycarbonate with either magnesium tetrakis(hexafluoroisopropyloxy) borate (Mg(B(HFIP))) or magnesium bis(trifluoromethanesulfonyl)imide (Mg(TFSI)) for magnesium batteries were prepared and characterized. The side-chain-containing polycarbonate, poly(2-butyl-2-ethyltrimethylene carbonate) (P(BEC)), was synthesized by ring opening polymerization (ROP) of 5-ethyl-5-butylpropane oxirane ether carbonate (BEC) and mixed with Mg(B(HFIP)) or Mg(TFSI)_ to form low- and high-salt-concentration polymer electrolytes (PEs). The PEs were characterized by impedance spectroscopy, differential scanning calorimetry (DSC), rheology, linear sweep voltammetry, cyclic voltammetry, and Raman spectroscopy. A transition from classical salt-in-polymer electrolytes to polymer-in-salt electrolytes was indicated by a significant change in glass transition temperature as well as storage and loss moduli. Ionic conductivity measurements indicated the formation of polymer-in-salt electrolytes for the PEs with 40 mol % Mg(B(HFIP)) (HFIP40). In contrast, the 40 mol % Mg(TFSI) PEs showed mainly the classical behavior. HFIP40 was further found to have an oxidative stability window greater than 6 V vs Mg/Mg, but showed no reversible stripping-plating behavior in an Mg||SS cell
Recommended from our members
On how personal values and sustainability conceptions impact students’ sustainability management orientation: evidence from Germany, Indonesia, and the USA
Purpose
This study develops and empirically tests a framework on how personal values and sustainability conceptions affect students’ sustainability management orientation (SMO). An understanding of this connection gives insight into the question whether students are likely to engage in sustainable business practices in their future work.
Design/methodology/approach
A cross-sectional and comparative research design is employed, using survey data of business students from Germany, Indonesia, and the United States (N=475). The proposed mediation models are tested by bootstrap procedures using Hayes’s (2013) PROCESS macro for SPSS.
Findings
Self-transcendence values translate into more nuanced sustainability conceptions since individuals with self-transcendence values are more likely to conceptualize sustainability beyond their own (narrow) self-interests. In turn, the stronger individuals’ sustainability conceptions, the higher the likelihood that they prefer sustainable management practices in their future professional working field.
Research limitations/implications
Implications arise for researchers to investigate the engagement of future managers with different personal value types in sustainability practices and to gain insights into values and sustainability conceptions as a learning outcome. Limitations of this research—for instance, arising from potential common method bias—are discussed.
Practical implications
The findings point to the need to (re-)design appointment processes for management positions in a way that allows taking into account individuals’ personal values and sustainability conceptions. This research may also help firms and higher education institutions to empower their workforce/students to develop more integrated perspectives on sustainability challenges as well as teaching methods that address students’ effective learning outcomes, e.g. their values.
Originality/value
The paper offers a new framework and a cross-country perspective on psychological antecedents of individuals’ sustainability management orientation as an important prerequisite for responsible behavior in the business context
Antiferromagnetic correlations in strongly valence fluctuating CeIrSn
CeIrSn with a quasikagome Ce lattice in the hexagonal basal plane is a
strongly valence fluctuating compound, as we confirm by hard x-ray
photoelectron spectroscopy and inelastic neutron scattering, with a high Kondo
temperature of \,K. We report a negative in-plane
thermal expansion below 2\,K, which passes through a broad minimum
near 0.75\,K. Volume and -axis magnetostriction for are
markedly negative at low fields and change sign before a sharp metamagnetic
anomaly at 6\,T. These behaviors are unexpected for Ce-based intermediate
valence systems, which should feature positive expansivity. Rather they point
towards antiferromagnetic correlations at very low temperatures. This is
supported by muon spin relaxation measurements down to 0.1\,K, which provide
microscopic evidence for a broad distribution of internal magnetic fields.
Comparison with isostructural CeRhSn suggests that these antiferromagnetic
correlations emerging at result from geometrical
frustration.Comment: to be published in Phys. Rev. Let
Optimal control theory for unitary transformations
The dynamics of a quantum system driven by an external field is well
described by a unitary transformation generated by a time dependent
Hamiltonian. The inverse problem of finding the field that generates a specific
unitary transformation is the subject of study. The unitary transformation
which can represent an algorithm in a quantum computation is imposed on a
subset of quantum states embedded in a larger Hilbert space. Optimal control
theory (OCT) is used to solve the inversion problem irrespective of the initial
input state. A unified formalism, based on the Krotov method is developed
leading to a new scheme. The schemes are compared for the inversion of a
two-qubit Fourier transform using as registers the vibrational levels of the
electronic state of Na. Raman-like transitions through the
electronic state induce the transitions. Light fields are found
that are able to implement the Fourier transform within a picosecond time
scale. Such fields can be obtained by pulse-shaping techniques of a femtosecond
pulse. Out of the schemes studied the square modulus scheme converges fastest.
A study of the implementation of the qubit Fourier transform in the Na
molecule was carried out for up to 5 qubits. The classical computation effort
required to obtain the algorithm with a given fidelity is estimated to scale
exponentially with the number of levels. The observed moderate scaling of the
pulse intensity with the number of qubits in the transformation is
rationalized.Comment: 32 pages, 6 figure
- …