Many-body position operator in lattice fermionic systems with periodic boundary conditions

A total position operator $X$ in the position representation is derived for lattice fermionic systems with periodic boundary conditions. The operator is shown to be Hermitian, the generator of translations in momentum space, and its time derivative is shown to correspond to the total current operator in a periodic system. The operator is such that its moments can be calculated up to any order. To demonstrate its utility finite size scaling is applied to the Brinkman-Rice transition as well as metallic and insulating Gutzwiller wavefunctions.Comment: to appear in Journal of Physics A: Mathematical and General (reference will be added later

Joint inversion of teleseismic and GOCE gravity data: application to the Himalayas

Our knowledge and understanding of the 3-D lithospheric structure of the Himalayas and the Tibetan Plateau is still challenging although numerous geophysical studies have been performed in the region. The GOCE satellite mission has the ambitious goal of mapping Earth's gravity field with unprecedented precision (i.e. an accuracy of 1-2 mGal for a spatial resolution of 100 km) to observe the lithosphere and upper-mantle structure. Consequently, it gives new insights in the lithospheric structure beneath the Himalayas and the Tibetan Plateau. Indeed, the GOCE gravity data now allow us to develop a new strategy for joint gravimetry-seismology inversion. Combined with teleseismic data over a large region in a joint inversion scheme, they will lead to lithospheric velocity-density models constrained in two complementary ways. We apply this joint inversion scheme to the Hi-CLIMB (Himalayan-Tibetan Continental Lithosphere during Mountain Building) seismological network which was deployed in South Tibet and the Himalayas for a 3-yr period. The large size of the network, the high quality of the seismological data and the new GOCE gravity data set allow us to image the entire lithosphere of this active area in an innovative way. We image 3-D low velocity and density structures in the middle crust that fit the location of discontinuous low S-velocity zones revealed by receiver functions in previous geophysical studies. In the deeper parts of our velocity model we image a positive anomaly interpreted to be the heterogenous Indian lithosphere vertically descending beneath the centre of the Tibetan Platea

Geosciences Roadmap for Research Infrastructures 2025–2028 by the Swiss Geosciences Community

This community roadmap presents an integrative approach including the most urgent infrastructure requests for the future development of geosciences in Switzerland. It recommends to strengthen the multidisciplinary nature of the geosciences by putting all activities under the roof of the Integrated Swiss Geosciences supported by four specific research infrastructure pillars. The roadmap represents the view of the Swiss scientific community in the field of geosciences and is a formal element of the process to elaborate the Swiss Roadmap for Research Infrastructures 2023. This bottom-up contribution to the identification and selection of important national and international research infrastructures has been coordinated by the Swiss Academy of Sciences (SCNAT) on a mandate by the State Secretariat for Education, Research and Innovation (SERI).ISSN:2297-1564ISSN:2297-157

Current Response in Extended Systems as a Geometric Phase: Application to Variational Wavefunctions

The linear response theory for current is investigated in a variational context. Expressions are derived for the Drude and superfluid weights for general variational wavefunctions. The expression for the Drude weight highlights the difficulty in its calculation since it depends on the exact energy eigenvalues which are usually not available in practice. While the Drude weight is not available in a simple form, the linear current response is shown to be expressible in terms of a geometric phase, or alternatively in terms of the expectation value of the total position shift operator. The contribution of the geometric phase to the current response is then analyzed for some commonly used projected variational wavefunctions (Baeriswyl, Gutzwiller, and combined). It is demonstrated that this contribution is independent of the projectors themselves and is determined by the wavefunctions onto which the projectors are applied.Comment: 13 pages, 1 tabl

Extended Hartree-Fock method based on pair density functional theory

A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density Matrices and Density Functionals}, Ed. R. Erdahl and V. H. Smith Jr., D. Reidel, (1987)]. The implementation of the method consists of solving Hartree-Fock equations and using the resulting orbitals to calculate two-body corrections to account for correlation. The correction terms are constructed so that the energy of the system in the absence of external potentials can be made to correspond to approximate expressions for the energy of the homogeneous electron gas. In this work the approximate expressions we use are based on the high-density limit of the homogeneous electron gas. Self-interaction is excluded from the two-body functional itself. It is shown that our pair density based functional does not suffer from the divergence present in many density functionals when homogeneous scaling is applied. Calculations based on our pair density functional lead to quantitative results for the correlation energies of atomic test cases.Comment: to appear in Physical Review

Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like

The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2. Inclusion of the more isotropic vdW interactions counteracts highly directional hydrogen-bonds, which are enhanced by standard functionals. This brings about a softening of the microscopic structure of water, as seen from the broadening of angular distribution functions and, in particular, from the much lower and broader first peak in the oxygen-oxygen pair-correlation function (PCF), indicating loss of structure in the outer solvation shells. In combination with softer non-local correlation terms, as in the new parameterization of vdW-DF, inclusion of vdW interactions is shown to shift the balance of resulting structures from open tetrahedral to more close-packed. The resulting O-O PCF shows some resemblance with experiment for high-density water (A. K. Soper and M. A. Ricci, Phys. Rev. Lett., 84:2881, 2000), but not directly with experiment for ambient water. However, an O-O PCF consisting of a linear combination of 70% from vdW-DF2 and 30% from experiment on low-density liquid water reproduces near-quantitatively the experimental O-O PCF for ambient water, indicating consistency with a two-liquid model with fluctuations between high- and low-density regions

The Slab Puzzle of the Alpine‐Mediterranean Region: Insights from a new, High‐Resolution, Shear‐Wave Velocity Model of the Upper Mantle

Mediterranean tectonics since the Lower Cretaceous has been characterized by a multi‐phase subduction and collision history with temporally and spatially‐variable, small‐scale plate configurations. A new shear‐wave velocity model of the Mediterranean upper mantle (MeRE2020), constrained by a very large set of over 200,000 broadband (8‐350 s), inter‐station, Rayleigh‐wave, phase‐velocity curves, illuminates the complex structure and fragmentation of the subducting slabs. Phase‐velocity maps computed using these measurements were inverted for depth‐dependent, shear‐wave velocities using a stochastic particle‐swarm‐optimization algorithm (PSO). The resulting three‐dimensional (3‐D) model makes possible an inventory of slab segments across the Mediterranean. Fourteen slab segments of 200‐800 km length along‐strike are identified. We distinguish three categories of subducted slabs: attached slabs reaching down to the bottom of the model; shallow slabs of shorter length in down‐dip direction, terminating shallower than 300 km depth; and detached slab segments. The location of slab segments are consistent with and validated by the intermediate‐depth seismicity, where it is present. The new high‐resolution tomography demonstrates the intricate relationships between slab fragmentation and the evolution of the relatively small and highly curved subduction zones and collisional orogens characteristic of the Mediterranean realm

Moho depths beneath the European Alps: a homogeneously processed map and receiver functions database

We use seismic waveform data from the AlpArray Seismic Network and three other temporary seismic networks, to perform receiver function (RF) calculations and time-to-depth migration to update the knowledge of the Moho discontinuity beneath the broader European Alps. In particular, we set up a homogeneous processing scheme to compute RFs using the time-domain iterative deconvolution method and apply consistent quality control to yield 112 205 high-quality RFs. We then perform time-to-depth migration in a newly implemented 3D spherical coordinate system using a European-scale reference P and S wave velocity model. This approach, together with the dense data coverage, provide us with a 3D migrated volume, from which we present migrated profiles that reflect the first-order crustal thickness structure. We create a detailed Moho map by manually picking the discontinuity in a set of orthogonal profiles covering the entire area. We make the RF dataset, the software for the entire processing workflow, as well as the Moho map, openly available; these open-access datasets and results will allow other researchers to build on the current study.</p

Hydrothermal dolomitization of basinal deposits controlled by a synsedimentary fault system in Triassic extensional setting, Hungary

Dolomitization of relatively thick carbonate successions occurs via an effective fluid circulation mechanism, since the replacement process requires a large amount of Mg-rich fluid interacting with the CaCO3 precursor. In the western end of the Neotethys, fault-controlled extensional basins developed during the Late Triassic spreading stage. In the Buda Hills and Danube-East blocks, distinct parts of silica and organic matter-rich slope and basinal deposits are dolomitized. Petrographic, geochemical, and fluid inclusion data distinguished two dolomite types: (1) finely to medium crystalline and (2) medium to coarsely crystalline. They commonly co-occur and show a gradual transition. Both exhibit breccia fabric under microscope. Dolomite texture reveals that the breccia fabric is not inherited from the precursor carbonates but was formed during the dolomitization process and under the influence of repeated seismic shocks. Dolomitization within the slope and basinal succession as well as within the breccia zones of the underlying basement block is interpreted as being related to fluid originated from the detachment zone and channelled along synsedimentary normal faults. The proposed conceptual model of dolomitization suggests that pervasive dolomitization occurred not only within and near the fault zones. Permeable beds have channelled the fluid towards the basin centre where the fluid was capable of partial dolomitization. The fluid inclusion data, compared with vitrinite reflectance and maturation data of organic matter, suggest that the ascending fluid was likely hydrothermal which cooled down via mixing with marine-derived pore fluid. Thermal gradient is considered as a potential driving force for fluid flow