Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo

We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a perturbatively selected configuration interaction scheme (CIPSI). We concurrently optimize the molecular ground-state geometry and full wave function -- Jastrow factor, orbitals, and configuration interaction coefficients-- in variational Monte Carlo (VMC) for the prototypical case of 1,3-trans-butadiene, a small yet theoretically challenging $\pi$-conjugated system. We find that the CIPSI selection outperforms the conventional scheme of correlating orbitals within active spaces chosen by chemical intuition: it gives significantly better variational and diffusion Monte Carlo energies for all but the smallest expansions, and much smoother convergence of the geometry with the number of determinants. In particular, the optimal bond lengths and bond-length alternation of butadiene are converged to better than one m\AA\ with just a few thousand determinants, to values very close to the corresponding CCSD(T) results. The combination of CIPSI expansion and VMC optimization represents an affordable tool for the determination of accurate ground-state geometries in quantum Monte Carlo

Excited states with selected CI-QMC: chemically accurate excitation energies and geometries

We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient is a robust protocol to obtain balanced ground- and excited-state Jastrow-Slater wave functions at a given geometry, and to maintain such a balanced description as we relax the structure in the excited state. We use determinantal components generated via a selected configuration interaction scheme which targets the same second-order perturbation energy correction for all states of interest at different geometries, and we fully optimize all variational parameters in the resultant Jastrow-Slater wave functions. Importantly, the excitation energies as well as the structural parameters in the ground and excited states are converged with very compact wave functions comprising few thousand determinants in a minimally augmented double-$\zeta$ basis set. These results are obtained already at the variational Monte Carlo level, the more accurate diffusion Monte Carlo method yielding only a small improvement in the adiabatic excitation energies. We find that matching Jastrow-Slater wave functions with similar variances can yield excitations compatible with our best estimates; however, the variance-matching procedure requires somewhat larger determinantal expansions to achieve the same accuracy, and it is less straightforward to adapt during structural optimization in the excited state.Comment: 11 pages, 4 figure

Skyrmions and magnetic bubbles in spin-orbit coupled metallic magnets

Motivated by the observation of Skyrmion-like magnetic textures in 2D itinerant ferromagnets Fe$_n$GeTe$_2$ ($n \geq3$), we develop a microscopic model combining itinerant magnetism and spin-orbit coupling on a triangular lattice. The ground state of the model in the absence of magnetic field consists of filamentary magnetic domain walls revealing a striking similarity with our magnetic force microscopy experiments on Fe$_3$GeTe$_2$. In the presence of magnetic field, these filaments were found to break into large size magnetic bubbles in our experiments. We identify uniaxial magnetic anisotropy as an important parameter in the model that interpolates between magnetic Skyrmions and ferromagnetic bubbles. Consequently, our work uncovers new topological magnetic textures that merge properties of Skyrmions and ferromagnetic bubbles

A Brief, Daily, Online Mental Health and Well-being Intervention for University Staff During the COVID-19 Pandemic: Program Description and Outcomes Using a Mixed Methods Design

BACKGROUND: The unprecedented changes and isolation measures to contain COVID-19 have had multiple psychological and social impacts, with implications for professional and personal functioning. Evidence-informed interventions that can be rapidly implemented under pandemic conditions to support mental health during such times are urgently needed. OBJECTIVE: The aim of this study was to determine the acceptability and preliminary outcomes of a daily online mental health promotion program for tertiary education staff during the COVID-19 pandemic. METHODS: The “Victoria University (VU) Elevenses” program was delivered as an uncontrolled intervention at Victoria University (VU) in the western metropolitan region of Melbourne, Australia. In April 2020, an email invitation was sent to all academic and professional staff inviting them to: (1) participate in the program and (2) opt-in to the research component. The “VU Elevenses” program provided 10-15–minute microinterventions comprising lifestyle and well-being strategies to promote mental health via an online meeting platform at 11 AM each weekday. A mixed methods approach was used to evaluate the program, combining structured questionnaires with semistructured interviews to investigate the experiences of staff who participated in the program. RESULTS: Between 16 and 90 participants provided weekly program feedback. A total of 106 university staff opted into the longitudinal research component and 10 staff participated in the interviews. Participants reported high levels of satisfaction with sessions and perceived benefits for mental health. Approximately one quarter of participants reported moderate to severe symptoms of depression, anxiety, and stress at baseline, with significant reductions in these symptoms in the first 7 weeks of the program, corresponding with easing in mandatory isolation (“lockdown”) restrictions. Symptoms of depression, anxiety, and stress all increased when lockdown measures were reintroduced, but not to the same levels as found during the initial lockdown period. Overall changes in depression and anxiety from baseline to the end of the program were explained by changes in COVID-19–related distress, whereas changes in self-compassion explained changes in stress. CONCLUSIONS: We show that it is feasible and acceptable to develop and deliver a program of brief interventions in a timely manner, using a simple and accessible online platform. Although participation in the program was initially associated with reduced symptoms of depression, anxiety, and stress, participants’ mental health worsened with the reintroduction of a “lockdown” period. However, as symptoms of depression, anxiety, and stress did not return to levels observed at the start of the VU Elevenses program, participation in the uncontrolled intervention may have offered a protective benefit against the impact of the second significant lockdown period

Azimuthal anisotropy of charged jet production in root s(NN)=2.76 TeV Pb-Pb collisions

We present measurements of the azimuthal dependence of charged jet production in central and semi-central root s(NN) = 2.76 TeV Pb-Pb collisions with respect to the second harmonic event plane, quantified as nu(ch)(2) (jet). Jet finding is performed employing the anti-k(T) algorithm with a resolution parameter R = 0.2 using charged tracks from the ALICE tracking system. The contribution of the azimuthal anisotropy of the underlying event is taken into account event-by-event. The remaining (statistical) region-to-region fluctuations are removed on an ensemble basis by unfolding the jet spectra for different event plane orientations independently. Significant non-zero nu(ch)(2) (jet) is observed in semi-central collisions (30-50% centrality) for 20 <p(T)(ch) (jet) <90 GeV/c. The azimuthal dependence of the charged jet production is similar to the dependence observed for jets comprising both charged and neutral fragments, and compatible with measurements of the nu(2) of single charged particles at high p(T). Good agreement between the data and predictions from JEWEL, an event generator simulating parton shower evolution in the presence of a dense QCD medium, is found in semi-central collisions. (C) 2015 CERN for the benefit of the ALICE Collaboration. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).Peer reviewe

Production of He-4 and (4) in Pb-Pb collisions at root(NN)-N-S=2.76 TeV at the LHC

Results on the production of He-4 and (4) nuclei in Pb-Pb collisions at root(NN)-N-S = 2.76 TeV in the rapidity range vertical bar y vertical bar <1, using the ALICE detector, are presented in this paper. The rapidity densities corresponding to 0-10% central events are found to be dN/dy4(He) = (0.8 +/- 0.4 (stat) +/- 0.3 (syst)) x 10(-6) and dN/dy4 = (1.1 +/- 0.4 (stat) +/- 0.2 (syst)) x 10(-6), respectively. This is in agreement with the statistical thermal model expectation assuming the same chemical freeze-out temperature (T-chem = 156 MeV) as for light hadrons. The measured ratio of (4)/He-4 is 1.4 +/- 0.8 (stat) +/- 0.5 (syst). (C) 2018 Published by Elsevier B.V.Peer reviewe

Forward-central two-particle correlations in p-Pb collisions at root s(NN)=5.02 TeV

Two-particle angular correlations between trigger particles in the forward pseudorapidity range (2.5 2GeV/c. (C) 2015 CERN for the benefit of the ALICE Collaboration. Published by Elsevier B. V.Peer reviewe

Event-shape engineering for inclusive spectra and elliptic flow in Pb-Pb collisions at root(NN)-N-S=2.76 TeV

Peer reviewe

ϒ production in p–Pb collisions at √sNN=8.16 TeV

ϒ production in p–Pb interactions is studied at the centre-of-mass energy per nucleon–nucleon collision √sNN = 8.16 TeV with the ALICE detector at the CERN LHC. The measurement is performed reconstructing bottomonium resonances via their dimuon decay channel, in the centre-of-mass rapidity intervals 2.03 < ycms < 3.53 and −4.46 < ycms < −2.96, down to zero transverse momentum. In this work, results on the ϒ(1S) production cross section as a function of rapidity and transverse momentum are presented. The corresponding nuclear modification factor shows a suppression of the ϒ(1S) yields with respect to pp collisions, both at forward and backward rapidity. This suppression is stronger in the low transverse momentum region and shows no significant dependence on the centrality of the interactions. Furthermore, the ϒ(2S) nuclear modification factor is evaluated, suggesting a suppression similar to that of the ϒ(1S). A first measurement of the ϒ(3S) has also been performed. Finally, results are compared with previous ALICE measurements in p–Pb collisions at √sNN = 5.02 TeV and with theoretical calculations.publishedVersio