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A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTAs flexibility, efficiency and free distribution has given advanced materials simulation capabilities to many groups worldwide. The core methodological scheme of SIESTA combines finite-support pseudo-atomic orbitals as basis sets, norm-conserving pseudopotentials, and a real-space grid for the representation of charge density and potentials and the computation of their associated matrix elements. Here we describe the more recent implementations on top of that core scheme, which include: full spin-orbit interaction, non-repeated and multiple-contact ballistic electron transport, DFT+U and hybrid functionals, time-dependent DFT, novel reduced-scaling solvers, density-functional perturbation theory, efficient Van der Waals non-local density functionals, and enhanced molecular-dynamics options. In addition, a substantial effort has been made in enhancing interoperability and interfacing with other codes and utilities, such as Wannier90 and the second-principles modelling it can be used for, an AiiDA plugin for workflow automatization, interface to Lua for steering SIESTA runs, and various postprocessing utilities. SIESTA has also been engaged in the Electronic Structure Library effort from its inception, which has allowed the sharing of various low level libraries, as well as data standards and support for them, in particular the PSML definition and library for transferable pseudopotentials, and the interface to the ELSI library of solvers. Code sharing is made easier by the new open-source licensing model of the program. This review also presents examples of application of the capabilities of the code, as well as a view of on-going and future developments.
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We describe extensions to the siesta density functional theory (dft) code [30], for the simulation of isolated molecules and their absorption spectra. The extensions allow for: - Use of a multi-grid solver for the Poisson equation on a finite dft mesh. Non-periodic, Dirichlet boundary conditions are computed by expansion of the electric multipoles over spherical harmonics. - Truncation of a molecular system by the method of design atom pseudo- potentials of Xiao and Zhang[32]. - Electrostatic potential fitting to determine effective atomic charges. - Derivation of electronic absorption transition energies and oscillator stren- gths from the raw spectra produced by a recently described, order O(N3), time-dependent dft code[21]. The code is furthermore integrated within siesta as a post-processing option.
Since long time, the compelling scientific goals of future high energy physics experiments were a driving factor in the development of advanced detector technologies. A true innovation in detector instrumentation concepts came in 1968, with the development of a fully parallel readout for a large array of sensing elements - the Multiwire Proportional Chamber (MWPC), which earned Georges Charpak a Nobel prize in physics in 1992. Since that time radiation detection and imaging with fast gaseous detectors, capable of economically covering large detection volume with low mass budget, have been playing an important role in many fields of physics. Advances in photo-lithography and micro-processing techniques in the chip industry during the past decade triggered a major transition in the field of gas detectors from wire structures to Micro-Pattern Gas Detector (MPGD) concepts, revolutionizing cell size limitations for many gas detector applications. The high radiation resistance and excellent spatial and time resolution make them an invaluable tool to confront future detector challenges at the next generation of colliders. The design of the new micro-pattern devices appears suitable for industrial production. Novel structures where MPGDs are directly coupled to the CMOS pixel readout represent an exciting field allowing timing and charge measurements as well as precise spatial information in 3D. Originally developed for the high energy physics, MPGD applications has expanded to nuclear physics, UV and visible photon detection, astroparticle and neutrino physics, neutron detection and medical physics.
Particle induced X-ray emission (PIXE) is an important physical effect that is not yet adequately modelled in Geant4. This paper provides a critical analysis of the problem domain associated with PIXE simulation and describes a set of software develo
pments to improve PIXE simulation with Geant4. The capabilities of the developed software prototype are illustrated and applied to a study of the passive shielding of the X-ray detectors of the German eROSITA telescope on the upcoming Russian Spectrum-X-Gamma space mission.
The main features of the FLUKA Monte Carlo code, which can deal with transport and interaction of electromagnetic and hadronic particles, are summarised. The physical models embedded in FLUKA are mentioned, as well as examples of benchmarking against experimental data. A short history of the code is provided and the following examples of applications are discussed in detail: prediction of calorimetric performances, atmospheric neutrino flux calculations, dosimetry in atmosphere and radiobiology applications, including hadrontherapy and space radiation protection. Finally a few lines are dedicated to the FLUKA server, from which the code can be downloaded.
In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very different from that of traditional electronic structure approaches. The development of the quantum chemical DMRG has been remarkably fast: it has already become one of the reference approaches for large-scale multiconfigurational calculations. This perspective discusses the major features of DMRG, highlighting its strengths and weaknesses also in comparison to other novel approaches. The method is presented following its historical development, starting from its original formulation up to its most recent applications. Possible routes to recover dynamical correlation are discussed in detail. Emerging new fields of applications of DMRG are explored, in particular its time-dependent formulation and the application to vibrational spectroscopy.
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