arXiv subjects

S. Baroni

Publications and source records attributed to S. Baroni.

18 recordsLinked to original sources

arXiv2017

Advanced capabilities for materials modelling with Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

cond-mat.mtrl-sci↗

arXiv2017

A new statistical method for the structure of the inner crust of neutron stars

We investigated the structure of the low density regions of the inner crust of neutron stars using the Hartree-Fock-Bogoliubov (HFB) model to predict the proton content $Z$ of the nuclear clusters and, together with the lattice spacing, the proton content of the crust as a function of the total baryonic density $ρ_b$. The exploration of the energy surface in the $(Z,ρ_b)$ configuration space and the search for the local minima require thousands of calculations. Each of them implies an HFB calculation in a box with a large number of particles, thus making the whole process very demanding. In this work, we apply a statistical model based on a Gaussian Process Emulator that makes the exploration of the energy surface ten times faster. We also present a novel treatment of the HFB equations that leads to an uncertainty on the total energy of $\approx 4$ keV per particle. Such a high precision is necessary to distinguish neighbour configurations around the energy minima.

nucl-th↗

arXiv2010

Finite-size effects and collective vibrations in the inner crust of neutron stars

We study the linear response of the inner crust of neutron stars within the Random Phase Approximation, employing a Skyrme-type interaction as effective interaction. We adopt the Wigner-Seitz approximation, and consider a single unit cell of the Coulomb lattice which constitutes the inner crust, with a nucleus at its center, surrounded by a sea of free neutrons. With the use of an appropriate operator, it is possible to analyze in detail the properties of the vibrations of the surface of the nucleus and their interaction with the modes of the sea of free neutrons, and to investigate the role of shell effects and of resonant states.

nucl-th↗

arXiv2009

GW quasi-particle spectra from occupied states only

We introduce a method that allows for the calculation of quasi-particle spectra in the GW approximation, yet avoiding any explicit reference to empty one-electron states. This is achieved by expressing the irreducible polarizability operator and the self-energy operator through a set of linear response equations, which are solved using a Lanczos-chain algorithm. We first validate our approach by calculating the vertical ionization energies of the benzene molecule and then show its potential by addressing the spectrum of a large molecule such as free-base tetraphenylporphyrin.

cond-mat.mtrl-sci↗

arXiv2009

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

cond-mat.mtrl-sci↗

arXiv2008

Medium polarization and finite size effects on the superfluidity of the inner crust of neutron stars

The 1S0 pairing gap associated with the inner crust of a neutron star is calculated, taking into account the coexistence of the nuclear lattice with the sea of free neutrons (finite size effects), as well as medium polarization effects associated with the exchange of density and spin fluctuations. Both effects are found to be important and to lead to an overall quenching of the pairing gap. This result, whose quantitative value is dependent on the effective interaction used to generate the single-particle levels, is a consequence of the balance between the attractive (repulsive) induced interaction arising from the exchange of density (spin) modes, balance which in turn is influenced by the presence of the protons and depends on the single-particle structure of the system.

nucl-th↗

arXiv2006

Medium polarization isotopic effects on nuclear binding energies

There exist several effective interactions whose parameters are fitted to force mean field predictions to reproduce experimental findings of finite nuclei and calculated properties of infinite nuclear matter. Exploiting this tecnique one can give a good description of nuclear binding energies. We present evidence that further progress can be made by taking into account medium polarization effects associated with surface and pairing vibrations.

nucl-th↗

arXiv2005

A new and efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy

Using a super-operator formulation of linearized time-dependent density-functional theory, the dynamical polarizability of a system of interacting electrons is given a matrix continued-fraction representation whose coefficients can be obtained from the non-symmetric block-Lanczos method. The resulting algorithm allows for the calculation of the {\em full spectrum} of a system with a computational workload which is only a few times larger than that needed for {\em static} polarizabilities within time-independent density-functional perturbation theory. The method is demonstrated with the calculation of the spectrum of benzene, and prospects for its application to the large-scale calculation of optical spectra are discussed.

cond-mat.mtrl-sci↗

arXiv2005

Computational spectroscopy of helium-solvated molecules: effective inertia, from small He clusters toward the nano-droplet regime

Accurate computer simulations of the rotational dynamics of linear molecules solvated in He clusters indicate that the large-size (nano-droplet) regime is attained quickly for light rotors (HCN, CO) and slowly for heavy ones (OCS, N$_2$O, CO$_2$), thus challenging previously reported results. Those results spurred the view that the different behavior of light rotors with respect to heavy ones - including a smaller reduction of inertia upon solvation of the former - would result from the lack of adiabatic following of the He density upon molecular rotation. We have performed computer experiments in which the rotational dynamics of OCS and HCN molecules was simulated using a fictitious inertia appropriate to the other molecule. These experiments indicate that the approach to the nano-droplet regime, as well as the reduction of the molecular inertia upon solvation, is determined by the anistropy of the potential, more than by the molecular weight. Our findings are in agreement with recent infrared and/or microwave experimental data which, however, are not yet totally conclusive by themselves.

cond-mat.other↗

arXiv2004

Correlation energy contribution to nuclear masses

The ground state correlation energies associated with collective surface and pairing vibrations are calculated for Pb- and Ca-isotopes. It is shown that this contribution, when added to those predicted by one of the most accurate modern nuclear mass formula (HFBCS MSk7 mass formula), reduces the associated rms error by an important factor, making mean field theory, once its time dependence is taken into account, a quantitative predictive tool for nuclear masses.

nucl-th↗

arXiv2004

Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces

The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of the (110) steps forming O--Ag--O rows is particularly stable for both surfaces. On Ag(210), this arrangement is more stable than other configurations at all the investigated coverages. On Ag(410), adsorption on the terrace and at the step edge are almost degenerate, the former being slightly preferred at low coverage while the latter is stabilized by increasing the coverage. These findings are substantiated by a comparison between the vibrational modes, calculated within density-functional perturbation theory, and the HREEL spectrum which has been recently measured in these systems.

cond-mat.mtrl-sci↗

arXiv2003

On-surface and Subsurface Adsorption of Oxygen on Stepped Ag(210) and Ag(410) Surfaces

The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface adsorption results in strong lattice distortion which makes it energetically unfavoured. However subsurface sites are significantly stabilised when a sufficient amount of O adatoms is present on the surface. At high enough O coverage on the Ag(210) surface the mixed on-surface + subsurface O adsorption is energetically favoured with respect to the on-surface only adsorption. Instead, on the Ag(410) surface, at the coverage we have considered (3/8 ML), the existence of stable terrace sites makes the subsurface O incorporation less favourable. These findings are compatible with the results of recent HREEL experiments which have actually motivated this work.

cond-mat↗

arXiv2001

Derivatives of the fixed-node energy

We present quantum Monte Carlo calculations of total energy derivatives, consistently performed in the fixed-node approximation. Contributions from nodal displacements, neglected or approximated in previous investigations, are properly taken into account. Their impact on the efficiency is discussed.

cond-mat↗

arXiv2000

Phonons and related properties of extended systems from density-functional perturbation theory

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including the implementation for metals, the calculation of the response to macroscopic electric fields and their relevance to long wave-length vibrations in polar materials, the response to strain deformations, and higher-order responses. The success of this methodology is demonstrated with a number of applications existing in the literature.

cond-mat.mtrl-sci↗

arXiv1999

Atomic structure and vibrational properties of icosahedral B$_4$C boron carbide

The atomic structure of icosahedral B$_4$C boron carbide is determined by comparing existing infra-red absorption and Raman diffusion measurements with the predictions of accurate {\it ab initio} lattice-dynamical calculations performed for different structural models. This allows us to unambiguously determine the location of the carbon atom within the boron icosahedron, a task presently beyond X-ray and neutron diffraction ability. By examining the inter- and intra-icosahedral contributions to the stiffness we show that, contrary to recent conjectures, intra-icosahedral bonds are harder.

cond-mat.mtrl-sci↗

arXiv1998

Reptation Quantum Monte Carlo

We present an elementary and self-contained account of the analogies existing between classical diffusion and the imaginary-time evolution of quantum systems. These analogies are used to develop a new quantum simulation method which allows to calculate the ground-state expectation values of local observables without any mixed estimates nor population-control bias, as well as static and dynamic (in imaginary time) response functions. This method, which we name Reptation Quantum Monte Carlo, is demonstrated with a few case applications to 4He, including the calculation of total and potential energies, static and imaginary-time dependent density response functions, and low-lying excitation energies. Finally, we discuss the relations of our technique with other simulation schemes.

cond-mat↗

arXiv1996

Phonon Softening and Elastic Instabilities in the Cubic-to-Orthorhombic Structural Transition of CsH

The cubic-to-orthorhombic structural transition occurring in CsH at a pressure of about 17 GPa is studied by ab initio calculations. The relative stability of the competing structures and the transition pressure are correctly predicted. We show that this pressure-induced first-order transition is intimately related to a displacive second-order transition which would occur upon application of a shear strain to the (110) planes. The resulting instability is rationalized in terms of the pressure-induced modifications of the electronic structure.

cond-mat.mtrl-sci↗

arXiv1994

High-Pressure Low-Symmetry Phases of Cesium Halides from First Principle Techniques

The relative stability of different high-pressure phases of various Cesium Halides is studied from first principles and analyzed using the Landau theory of phase transitions. We present results for CsI, CsBr, and CsCl up to pressures of about 100 GPa. A cubic-to-orthorhombic transition, driven by the softening of an acoustic phonon at the M point of the Brillouin zone, is competing with the cubic-to-tetragonal martensitic transition typical of these compounds. The phonon softening takes place only in CsI and CsBr at a residual volume of 0.64, 0.52 respectively. A cubic-to-tetragonal instability is found instead to occur at 0.54 for all the compounds considered here. The orthorhombic phase is stable only in CsI, whereas it is taken over by the tetragonal one in the case of CsBr. Our analysis reveals the essential role played by the phonon-strain coupling in stabilizing the orthorhombic phase and in making the corresponding transition first-order.

cond-mat↗