Full Solution Research Articles

Radial velocities from Gaia BP/RP spectra

Aims. The Gaia mission has provided us full astrometric solutions for over 1.5B sources. However, only the brightest 34M of them have radial velocity measurements. This paper aims to close that gap by obtaining radial velocity estimates from the low-resolution BP/RP spectra that Gaia now provides. These spectra are currently published for about 220M sources, with this number to increase to the full ~2B Gaia sources with Gαία Data Release 4. Methods. To obtain the radial velocity measurements, we fitted Gaia BP/RP spectra with models based on a grid of synthetic spectra. From this we obtained the posterior probability on the radial velocity for each object. Our measured velocities show systematic biases that depend mainly on the colours and magnitudes of stars. We corrected for these effects by using external catalogues of radial velocity measurements. Results. We present a catalogue of about 6.4M sources with our most reliable radial velocity measurements and uncertainties of <300 km s−1 obtained from BP/RP spectra. About 23% of them have no radial velocity measurement from the Gaia RVS. Furthermore, we provide an extended catalogue that contains all 125M sources for which we were able to obtain radial velocity measurements. This catalogue, however, also contains a fraction of measurements for which the reported radial velocities and uncertainties are inaccurate. Conclusions. Although typical uncertainties in the catalogue are significantly higher compared to those obtained with precision spec-troscopy instruments, the number of potential sources to which this method can be applied is orders of magnitude higher than any previous radial velocity catalogue. Further development of the analysis could therefore prove extremely valuable in our understanding of Galactic dynamics.

2D unified atmosphere and wind simulations of O-type stars

Context. Massive and luminous O-type star (O star) atmospheres with winds have been studied primarily using one-dimensional (1D), spherically symmetric, and stationary models. However, observations and theory have suggested that O star atmospheres are highly structured, turbulent, and time-dependent. As such, when making comparisons to observations, present-day 1D modeling tools require the introduction of ad hoc quantities such as photospheric macro- and microturbulence, wind clumping, and other relevant properties. Aims. We present a series of multi-dimensional, time-dependent, radiation-hydrodynamical (RHD) simulations for O stars that encapsulate the deeper sub-surface envelope (down to T ~ 450 kK), as well as the supersonic line-driven wind outflow in one unified approach. Our overarching aim is to develop a framework that is free from the ad-hoc prescriptions that plague present-day 1D models. Here, we start with an analysis of a small set of such multi-dimensional simulations and then compare them to atmospheric structures predicted by their 1D counterparts. Methods. We performed time-dependent, two-dimensional (2D) simulations of O star atmospheres with winds using a flux-limiting RHD finite volume modelling technique. Opacities are computed using a hybrid approach combining tabulated Rosseland means with calculations (based on the Sobolev approximation) of the enhanced line opacities expected for supersonic flows. The initial conditions and comparison models were derived using similar procedures as those applied in standard 1D stationary model atmosphere with wind codes. Results. Structure starts appearing in our simulations just below the iron-opacity peak at ~200 kK. Local pockets of gas with radiative accelerations that exceed gravity then shoot up from these deep layers into the upper atmosphere, where they interact with the line-driven wind outflow initiated around or beyond the variable photosphere. This complex interplay creates large turbulent velocities in the photospheric layers of our simulations, on the order of ~30–100km s−1, with higher values for models with higher luminosity-to-mass ratios. This offers a generally good agreement with observations of large photospheric ‘macroturbulence’ in O stars. When compared to 1D models, the average structures in the 2D simulations display less envelope expansion and no sharp density-inversions, along with density and temperature profiles that are significantly less steep around the photosphere, and a strong anti-correlation between velocity and density in the supersonic wind. Although the wind initiation region is complex and highly variable in our simulations, our average mass-loss rates agree well with stationary wind models computed by means of full co-moving frame radiative transfer solutions. Conclusions. The different atmospheric structures found in 2D and 1D simulations are likely to affect the spectroscopic determination of fundamental stellar and wind parameters for O stars as well as the empirical derivation of their chemical abundance patterns. To qualitatively match the different density and temperature profiles seen in our multi-dimensional and 1D models, we need to add a modest amount of convective energy transport in the deep sub-surface layers and a large turbulent pressure around the photosphere to the 1D models.

Superancillary Equations for the Multiparameter Equations of State in REFPROP 10.0

Superancillary equations have been developed for the recommended (by NIST) multiparameter equations of state (EOS) for all 147 pure fluids in NIST REFPROP 10.0. These superancillary equations represent the orthobaric densities and saturation pressure of the EOS as a function of temperature by Chebyshev expansions to an accuracy better than the iterative calculations in REFPROP and are hundreds to thousands of times faster to evaluate than a full iterative solution of Maxwell’s criteria. The C++ code required to develop and test the superancillary equations is provided as open-source material. The methodology is straightforwardly extensible to new multiparameter EOS, establishing a new paradigm for the evaluation of vapor–liquid equilibria for pure fluids.

A controllable sliding law for thin-film flows over slippery fluid-saturated substrates: theory and experiments

We develop a theoretical and experimental framework for generating slip underneath thin-film flows of viscous fluids in the laboratory, with the ability to control slip as desired. Such a framework is useful for large-scale fluid-mechanical experiments in which basal sliding is important. In particular, we consider the flow of a thin film of viscous fluid spreading over a structured, slippery substrate, involving a sequence of two-dimensional cavities that are prewetted with a fluid of smaller viscosity. By averaging over small-scale inhomogeneities, we demonstrate that such a substrate gives rise to a macroscopic linear sliding law, or Navier slip condition, that is effectively homogeneous on the large scale. The slip length, determining the slipperiness of the substrate, is proportional to the viscosity ratio and width of each cavity. As such, the slipperiness of the substrate can be controlled by altering the viscosity ratio, as desired. Two asymptotic regimes arise, describing flow over very slippery substrates and flow over no-slip substrates. The former regime is valid for early times, when the depth of the overlying fluid is much less than the slip length, and the latter is valid for late times, when the depth is much greater than the slip length. Solutions to the full model approach similarity solutions describing the two regimes for early and late times. We confirm our theoretical predictions by conducting a series of analogue laboratory experiments.

Nonequilibrium Dynamics of the Hubbard Dimer

Electron dynamics in a two‐sites Hubbard model is studied using the nonequilibrium Green's function approach. The study is motivated by the empirical observation that a full solution of the integro‐differential Kadanoff–Baym equation (KBE) is more stable and often accompanied by artificial damping [Marc Puig von Friesen, C. Verdozzi, and C.‐O. Almbladh (2009)] than its time‐linear reformulations relying on the generalized Kadanoff–Baym ansatz (GKBA). Additionally, for conserving theories, numerical simulations suggest that KBE produces natural occupations bounded by one and zero in agreement with the Pauli exclusion principle, whereas, in some regimes, GKBA‐based theories violate this principle. As the first step for understanding these issues, the electron dynamics arising in the adiabatic switching scenario is studied. Many‐body approximations are classified according to the channel of the Bethe–Salpeter equation in which electronic correlations are explicitly treated. They give rise to the so‐called second Born, T‐matrix, and GW approximations. In each of these cases, the model is reduced to a system of ordinary differential equations, which resemble equations of motion for a driven harmonic oscillator with time‐dependent frequencies. A more complete treatment of electronic correlations is achieved by combining different correlation channels, with parquet theory serving as a starting point.

Open-Loop Centering of a Point Mass on a Horizontally Vibrating Frictional Table

Abstract In this paper, we study a particle sliding on a horizontally vibrating frictional table. This dynamical system has applications in parts manipulation within robotics and manufacturing. We first show numerically that, upon vibrating the table in a specific open-loop way, the particle moves to a target location under Coulomb friction alone. We then turn to analytical treatment of the system. The governing equations have strong nonlinearities due to the friction. We apply the method of multiple scales (MMS) near a 1:2 resonance in two frequencies relevant to the forcing. Application of the MMS requires some difficult integrals, for which we develop asymptotic approximations. The MMS slow flow has logarithmic nonlinearities, is valid near the target location on the table, and is easy to integrate numerically since it retains parametric excitation only in slow time. The slow flow matches very well with full numerical solutions. This problem has a practical motivation, novel elements in the application of the MMS, a satisfactory slow flow, and potential for further analytical simplification.

Multi-fidelity reduced-order surrogate modelling

High-fidelity numerical simulations of partial differential equations (PDEs) given a restricted computational budget can significantly limit the number of parameter configurations considered and/or time window evaluated. Multi-fidelity surrogate modelling aims to leverage less accurate, lower-fidelity models that are computationally inexpensive in order to enhance predictive accuracy when high-fidelity data are scarce. However, low-fidelity models, while often displaying the qualitative solution behaviour, fail to accurately capture fine spatio-temporal and dynamic features of high-fidelity models. To address this shortcoming, we present a data-driven strategy that combines dimensionality reduction with multi-fidelity neural network surrogates. The key idea is to generate a spatial basis by applying proper orthogonal decomposition (POD) to high-fidelity solution snapshots, and approximate the dynamics of the reduced states—time-parameter-dependent expansion coefficients of the POD basis—using a multi-fidelity long short-term memory network. By mapping low-fidelity reduced states to their high-fidelity counterpart, the proposed reduced-order surrogate model enables the efficient recovery of full solution fields over time and parameter variations in a non-intrusive manner. The generality of this method is demonstrated by a collection of PDE problems where the low-fidelity model can be defined by coarser meshes and/or time stepping, as well as by misspecified physical features.

Thermal transport in Yb-based 1-2-20 materials

Lattice thermal-transport properties of heavy-fermion YbT2Zn20-based (T = Co, Rh, and Ir) 1-2-20 compounds are calculated with the single-mode relaxation-time approximation and the full solution of the linearized phonon Boltzmann transport equation from first-principles anharmonic phonon calculations. We predict low lattice thermal conductivity κ L with a maximum value of ∼24.16 ·K at 85.14 K, 137.29 ·K at 9.67 K, and 23.55 ·K at 67.50 K and ∼12.02, 40.04, and 10.30 ·K at room temperature for YbCo2Zn20, YbRh2Zn20, and YbIr2Zn20, respectively. Based on the analysis of the cumulative κ L as a function of the phonon mean free path and the frequency-dependent joint density of states at various temperatures, we attribute the low κ L to a rattling mode with an average characteristic rattling frequency that enhanced phonon scattering processes, which reduced the phonon mean free paths, suppressed the phonon lifetime, and enhanced the probability of three-phonon scattering events. The predicted low κ L , especially in YbCo2Zn20 and YbIr2Zn20, makes them promising candidate materials for thermoelectric applications and thermal management.

Spin-Adapted Externally Contracted Multireference Configuration Interaction Method Based on Selected Reference Configurations.

As one kind of approximation of the full configuration interaction solution, the selected configuration interaction (sCI) methods have been shown to be valuable for large active spaces. However, the inclusion of dynamic correlation beyond large active spaces is necessary for more quantitative results. Since the sCI wave function can provide a compact reference for multireference methods, previously, we proposed an externally contracted multireference configuration interaction method using the sCI reference reconstructed from the density matrix renormalization group wave function [J. Chem. Theory Comput. 2018, 14, 4747-4755]. The DMRG2sCI-EC-MRCI method is promising for dealing with more than 30 active orbitals and large basis sets. However, it suffers from two drawbacks: spin contamination and low efficiency when using Slater determinant bases. To solve these problems, in this work, we adopt configuration state function bases and introduce a new algorithm based on the hybrid of tree structure for convenient configuration space management and the graphical unitary group approach for efficient matrix element calculation. The test calculation of naphthalene shows that the spin-adapted version could achieve a speed-up of 6.0 compared with the previous version based on the Slater determinant. Examples of dinuclear copper(II) compound as well as Ln(III) and An(III) complexes show that the sCI-EC-MRCI can give quantitatively accurate results by including dynamic correlation over sCI for systems with large active spaces and basis sets.

Elasto-Thermodiffusive Microtemperature Model Induced by a Mechanical Ramp-Type of Nanoscale Photoexcited Semiconductor

ABSTRACT In this study, a novel theoretical approach to describe thermo-optical elastic materials is proposed. This formulation offers insights into the relationship between plasma waves and thermomechanical waves when the microtemperature properties of semiconductor materials such as silicon are taken into account. The proposed model involves incorporating the concept of microtemperature effect according to photothermal (PT) excitation processes in nonlocal photo-thermoelasticity. The investigation of the electron-hole interaction concerning the elasto-thermodiffusion (ETD) theory in the context of thermoelastic (TD) and electronic (ED) deformation is the main focus of the work. The advanced model is utilized to analyze how the mechanical loading of ramp-like structures impacts the unrestricted nonlocality semiconductor material on a free outer plane. The Laplace transform approach in one-dimensional (1D) provides an analytical solution for main non-dimensional thermo-photo-elastic fields (the hole charge carrier field, the displacement (acoustic) wave, thermal wave, and plasma wave (carrier density). The primary fields in the Laplace domain are obtained analytically, and boundary conditions are established using a mechanical ramp type. Using a numerical inverse Laplace transform, full time domain solutions for the fundamental fields are obtained numerically according to the Riemann-sum approximation approach. The graphical representations illustrate and discuss the outcomes of the main physical fields.

Modes and model building in SHELXE.

Density modification is a standard step to provide a route for routine structure solution by any experimental phasing method, with single-wavelength or multi-wavelength anomalous diffraction being the most popular methods, as well as to extend fragments or incomplete models into a full solution. The effect of density modification on the starting maps from either source is illustrated in the case of SHELXE. The different modes in which the program can run are reviewed; these include less well known uses such as reading external phase values and weights or phase distributions encoded in Hendrickson-Lattman coefficients. Typically in SHELXE, initial phases are calculated from experimental data, from a partial model or map, or from a combination of both sources. The initial phase set is improved and extended by density modification and, if the resolution of the data and the type of structure permits, polyalanine tracing. As a feature to systematically eliminate model bias from phases derived from predicted models, the trace can be set to exclude the area occupied by the starting model. The trace now includes an extension into the gamma position or hydrophobic and aromatic side chains if a sequence is provided, which is performed in every tracing cycle. Once a correlation coefficient of over 30% between the structure factors calculated from such a trace and the native data indicates that the structure has been solved, the sequence is docked in all model-building cycles and side chains are fitted if the map supports it. The extensions to the tracing algorithm brought in to provide a complete model are discussed. The improvement in phasing performance is assessed using a set of tests.

Extended quasicontinuum methodology for highly heterogeneous discrete systems

SummaryLattice networks are indispensable to study heterogeneous materials such as concrete or rock as well as textiles and woven fabrics. Due to the discrete character of lattices, they quickly become computationally intensive. The QuasiContinuum (QC) Method resolves this challenge by interpolating the displacement of the underlying lattice with a coarser finite element mesh and sampling strategies to accelerate the assembly of the resulting system of governing equations. In lattices with complex heterogeneous microstructures with a high number of randomly shaped inclusions the QC leads to an almost fully‐resolved system due to the many interfaces. In the present study the QC Method is expanded with enrichment strategies from the eXtended Finite Element Method (XFEM) to resolve material interfaces using nonconforming meshes. The goal of this contribution is to bridge this gap and improve the computational efficiency of the method. To this end, four different enrichment strategies are compared in terms of their accuracy and convergence behavior. These include the Heaviside, absolute value, modified absolute value and the corrected XFEM enrichment. It is shown that the Heaviside enrichment is the most accurate and straightforward to implement. A first‐order interaction based summation rule is applied and adapted for the extended QC for elements intersected by a material interface to complement the Heaviside enrichment. The developed methodology is demonstrated by three numerical examples in comparison with the standard QC and the full solution. The extended QC is also able to predict the results with 5% error compared to the full solution, while employing almost one order of magnitude fewer degrees of freedom than the standard QC and even more compared to the fully‐resolved system.

INTERSECTING THE TORSION OF ELLIPTIC CURVES

Abstract Bogomolov and Tschinkel [‘Algebraic varieties over small fields’, Diophantine Geometry, U. Zannier (ed.), CRM Series, 4 (Scuola Normale Superiore di Pisa, Pisa, 2007), 73–91] proved that, given two complex elliptic curves $E_1$ and $E_2$ along with even degree- $2$ maps $\pi _j\colon E_j\to \mathbb {P}^1$ having different branch loci, the intersection of the image of the torsion points of $E_1$ and $E_2$ under their respective $\pi _j$ is finite. They conjectured (also in works with Fu) that the cardinality of this intersection is uniformly bounded independently of the elliptic curves. The recent proof of the uniform Manin–Mumford conjecture implies a full solution of the Bogomolov–Fu–Tschinkel conjecture. In this paper, we prove a generalisation of the Bogomolov–Fu–Tschinkel conjecture whereby, instead of even degree- $2$ maps, one can use any rational functions of bounded degree on the elliptic curves as long as they have different branch loci. Our approach combines Nevanlinna theory with the uniform Manin–Mumford conjecture. With similar techniques, we also prove a result on lower bounds for ranks of elliptic curves over number fields.

Practical Applications of a Set-Based Camera Deployment Methodology.

This work establishes a complete methodology for solving continuous sets of camera deployment solutions for automated machine vision inspection systems in industrial manufacturing facilities. The methods presented herein generate constraints that realistically model cameras and their associated intrinsic parameters and use set-based solving methods to evaluate these constraints over a 3D mesh model of a real part. This results in a complete and certifiable set of all valid camera poses describing all possible inspection poses for a given camera/part pair, as well as how much of the part's surface is inspectable from any pose in the set. These methods are tested and validated experimentally using real cameras and precise 3D tracking equipment and are shown to accurately align with real imaging results according to the hardware they are modelling for a given inspection deployment. In addition, their ability to generate full inspection solution sets is demonstrated on several realistic geometries using realistic factory settings, and they are shown to generate tangible, deployable inspection solutions, which can be readily integrated into real factory settings.

Improved modeling and fast in-field calibration of optical flow sensor for unmanned aerial vehicle position estimation

To better reveal the principle of off-the-shelf OFS that used for UAV position estimation, two measurement models are derived, namely the continuous-time and discrete-time models. Then the intrinsic equivalence of these two models is also proven. Based on these two models, a calibration method for OFS is introduced, which only makes use of in-situ rotation to determine the OFS’s parameters including its focal length and installation angles with respect to the UAV. Furthermore, an OFS-based UAV position estimation algorithm is presented, which stems from the proposed discrete-time model. The proposed OFS models, calibration method, and position estimation algorithm form a full solution for UAV displacement measurement via OFS, and its feasibility and effectiveness is verified through flight tests on a quadcopter UAV in outdoor environment.

Study of the blocking mechanism in gravel packing based on CFD-DEM

Gravel packing sand control (GPSC), as the optimization of mechanical sand control technology, is widely used in the deep water completion and sand control of loose sandstone heavy oil reservoirs and highly argillaceous. To explore the blocking mechanism of GPSC, the influence of its structural parameters on the blocking of GPSC is investigated. This paper establishes a particle element model based on computational fluid dynamics-discrete element method coupling using the discrete element method and establishes a fluid flow model combined with computational fluid dynamics to realize their full coupling solution. And sand control experiments were carried out using a micro visual sand control simulation device to verify the blocking model. The blocking mechanism is analyzed from the microscopic point of view, and then, the influence of sand control structure parameters on the blocking in GPSC design is evaluated. The results show the following: (1) the blocking process of GPSC can be divided into three stages: an initial stage, sand accumulation stage, and equilibrium stage. (2) There are two main types of gravel packing blockage. The first type of blocking is blocking on the surface of the gravel layer. Sand particles on the surface of gravel layer mainly exist in the form of large particle size blocking gravel pores and sand particles bridging each other. The second type of blockage is the blockage inside the gravel layer. Sand particles mainly exist in the form of internal mud cakes and adsorption on gravels inside the gravel layer. (3) To ensure the sand control performance of the gravel layer, the gravel layer thickness is designed between 23 and 28 mm. The displacement or pressure of the on-site packing pump should be increased to ensure that the gravel layer packing solidity ranges between 59% and 62%. In the design of GPSC, it should be ensured that the median particle size of gravel is 5–6 times the median particle size of sand. This study provides an effective technical reference for the design of gravel structural parameters in on-site gravel packing completion sand control.

Performance of invasive, non-invasive, and pharmacological measures by emergency physicians in the German emergency medical services. A retrospective cross-sectional study from the rescue association Südwestsachsen

BackgroundEvery citizen in Germany is entitled to qualified emergency medical assistance. Due to annually increasing deployment figures and personnel shortages, it is no longer possible to guarantee 24/7 coverage of all emergency physician locations throughout Germany. Relief can be achieved through changes in the supply structures. Professional field analyses are the basis for the further development of training and care structures.MethodologyAll emergency physician deployments of a location in the rescue association Südwestsachsen that took place between 01.10.2022 and 31.01.2023 were retrospectively evaluated. For this purpose, the analogously created deployment protocols were examined with regard to demographic data as well as the invasive, non-invasive and pharmacological measures performed by emergency physicians.ResultsIn N = 684 emergency missions, n = 471 (100%) invasive or non-invasive measures were performed by an emergency physician. At n = 383 (81.3%), the most frequently performed invasive measure was intravenous (i.v.) access. There were n = 710 (100%) pharmacological measures performed by an emergency physician. The most frequently performed pharmacologic measure was administration of a full electrolyte solution, with n = 223 (31.4%)DiscussionEmergency physician interventions do not necessarily involve invasive, non-invasive, or pharmacologic measures. The emergency paramedic learns a variety of invasive, non-invasive, and pharmacologic measures in his or her training and could contribute to the reduction of emergency physician interventions. An adaptation of prehospital care structures based on evidence-based data and an update of the catalog of indications for emergency physician interventions would be elementary for this goal.

Integrability of matrices

The concepts of differentiation and integration for matrices are known. As far as each matrix is differentiable, it is not clear a priori whether a given matrix is integrable or not. Recently some progress was obtained for diagonalizable matrices, however general problem remained open. In this paper, we present a full solution of the integrability problem. Namely, we provide necessary and sufficient conditions for a given matrix to be integrable in terms of its characteristic polynomial. Furthermore, we find necessary and sufficient conditions for the existence of integrable and non-integrable matrices with given geometric multiplicities of eigenvalues. Our approach relies on properties of some special classes of polynomials, namely, Shabat polynomials and conservative polynomials, arising in number theory and dynamics.

Web3 Metaverse: State-of-the-Art and Vision

The metaverse, as a rapidly evolving socio-technical phenomenon, exhibits significant potential across diverse domains by leveraging Web3 (a.k.a. Web 3.0) technologies such as blockchain, smart contracts, and non-fungible tokens (NFTs). This survey aims to provide a comprehensive overview of the Web3 metaverse from a human-centered perspective. We (i) systematically review the development of the metaverse over the past 30 years, highlighting the balanced contributions from its core components: Web3, immersive convergence, and crowd intelligence communities, (ii) define the metaverse that integrates the Web3 community as the Web3 metaverse and propose an analysis framework from the community, society, and human layers to describe the features, missions, and relationships for each community and their overlapping sections, (iii) survey the state-of-the-art of the Web3 metaverse from a human-centered perspective, namely, the identity, field, and behavior aspects, and (iv) provide supplementary technical reviews. To the best of our knowledge, this work represents the first systematic, interdisciplinary survey on the Web3 metaverse. Specifically, we commence by discussing the potential for establishing decentralized identities (DID) utilizing mechanisms such as profile picture (PFP) NFTs, domain name NFTs, and soulbound tokens (SBTs). Subsequently, we examine land, utility, and equipment NFTs within the Web3 metaverse, highlighting interoperable and full on-chain solutions for existing centralization challenges. Lastly, we spotlight current research and practices about individual, intra-group, and inter-group behaviors within the Web3 metaverse, such as Creative Commons Zero license (CC0) NFTs, decentralized education, decentralized science (DeSci), and decentralized autonomous organizations (DAO). Furthermore, we share our insights into several promising directions, encompassing three key socio-technical facets of Web3 metaverse development.

Tiresia: A code for molecular electronic continuum states and photoionization

The Tiresia program [1] provides access to numerically accurate solutions of the one-particle Schrödinger equation for highly excited states of complex polyatomic molecules, both bound and continuum, that cannot be described by conventional Quantum Chemistry approaches. It is based on an expansion of the required solution in a local multicentric basis set, with primitive functions built as products of a radial B-spline times a real spherical harmonic. In conjunction with Density Functional Theory (DFT), it has been extensively employed in a large variety of photoionization studies, also for rather large systems. Highly excited bound states as well as wavepacket propagation can also be accurately described. In fact, the flexibility of the basis essentially allows accurate solutions of linear operator equations, like Poisson or inhomogeneous perturbative equations, which are employed in the code. The program is parallelized with standard MPI-I instructions and makes extensive use of the Scalapack linear algebra library. Ancillary programs are available for the evaluation of photoionization cross sections and angular distributions from randomly to fully oriented molecules. Program summaryProgram Title: TiresiaCPC Library link to program files:https://doi.org/10.17632/fcrjxwgjxh.1Licensing provisions: GPLv3Programming language: Fortran77, Fortran90, MPISupplementary material: Program manual documentNature of problem: Accurate solutions for highly excited and continuum electronic states in complex polyatomic molecules. Molecular photoionization cross sections and angular distributions under high energy, high-intensity radiation pulses from Synchrotron radiation and laser sources, photoelectron imaging in pump-probe experiments, basis for electronic wavepackets under ultrafast or nonperturbative excitation.Solution method: Solution of the Schrödinger and similar linear operator equations in a finite domain is obtained via basis set expansion. Flexible basis set, that may approach practical completeness within the domain, is obtained as a multicenter set of B-spline radial functions times spherical harmonics. Accurate numerical integration is employed for the evaluation of matrix elements, and conventional diagonalization for bound states, or Galerkin approach for the full multichannel solution in the continuum. Full hamiltonian and dipole matrices in the spectral basis are available for time propagation. DFT many-body description is available, and strong correlations in the bound states may be incorporated via Dyson orbitals.Additional comments including restrictions and unusual features: The code is noted for computational efficiency, which allows fast yet reasonably accurate photoionization calculations for medium-sized molecules, allowing, e.g., calculations at many molecular geometries as required to describe time-resolved photoelectron spectra in pump-probe experiments.