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A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in thermodynamic equilibrium with a reactive (oxygen) atmosphere at finite pressure and temperature. It consists of two steps. At first, the potential-energy surface is scanned by means of a global-optimization technique, i.e., a massive-parallel first-principles cascade genetic algorithm for which the choice of all parameters is validated against higher-level methods. In particular, we validate a) the criteria for selection and combination of structures used for the assemblage of new candidate structures, and b) the choice of the exchange-correlation functional. The selection criteria are validated against a fully unbiased method: replica-exchange molecular dynamics. Our choice of the exchange-correlation functional, the van-der-Waals-corrected PBE0 hybrid functional, is justified by comparisons up to highest level currently achievable within density-functional theory, i.e., the renormalized second-order perturbation theory, rPT2. In the second step, the low-energy structures are analyzed by means of ab initio atomistic thermodynamics in order to determine compositions and structures that minimize the Gibbs free energy at given temperature and pressure of the reactive atmosphere.
The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the preparation conditi
In this paper, we systematically investigated the structural and magnetic properties of CrTe by combining particle swarm optimization algorithm and first-principles calculations. With the electronic correlation effect considered, we predicted the gro
A method is proposed to study the finite-temperature behaviour of small magnetic clusters based on solving the stochastic Landau-Lifshitz-Gilbert equations, where the effective magnetic field is calculated directly during the solution of the dynamica
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new ab initio m
A set of general constructing schemes is unveiled to predict a large family of stable boron monoelemental, hollow fullerenes with magic numbers 32+8k (k>=0). The remarkable stabilities of these new boron fullerenes are then studied by intense ab init