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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
TLDR
An integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials, evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project.
Phonons and related crystal properties 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 pseudopotential method. Several
Advanced capabilities for materials modelling with Quantum ESPRESSO.
TLDR
Recent extensions and improvements are described, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
High-pressure lattice dynamics and thermoelasticity of MgO
We present an ab initio study of the thermoelastic properties of MgO over a wide range of pressure and temperature. Phonon dispersions for equilibrium and strained configurations are obtained from
Electronic structure of surface-supported bis(phthalocyaninato) terbium(III) single molecular magnets.
TLDR
Calculations show that the inherent spin magnetic moment of the molecule is only weakly affected by the interaction with the surface and suggest that the SMM character might be preserved.
Reptation Quantum Monte Carlo: A Method for Unbiased Ground-State Averages and Imaginary-Time Correlations
We introduce a new stochastic method for calculating ground-state properties of quantum systems. Segments of a Langevin random walk guided by a trial wave function are subject to a Metropolis
Atomic Structure and Vibrational Properties of Icosahedral B 4 C Boron Carbide
The atomic structure of icosahedral ${\mathrm{B}}_{4}\mathrm{C}$ boron carbide is determined by comparing existing infrared absorption and Raman diffusion measurements with the predictions of
DENSITY-FUNCTIONAL PERTURBATION THEORY
The calculation of vibrational properties of materials from their electronic structure is an important goal for materials modeling. A wide variety of physical properties of materials depend on their
Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach
TLDR
A unified approach counting the quantum effects is introduced, which is capable of modeling heat transport ranging from crystals to glasses, and naturally bridges the Boltzmann kinetic approach in crystals and the Allen-Feldman model in glasses.
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