相关论文: Theory for structure and bulk-modulus determinatio…

In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical…

Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…

Flexible mechanical metamaterials possess repeating structural motifs that imbue them with novel, exciting properties including programmability, anomalous elastic moduli and nonlinear and robust response. We address such structures via…

Structural and elastic properties of Ba$_{2}$P$_{7}$X (X=Cl, Br, I) (Barium Phosphide Halides) Zintl compounds have been investigated using the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT) within…

In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…

The local structure study reveals important aspects of the physical properties, because it is closely related to the electronic structure. Standard crystallographic analysis based on a space group fails to observe disorder in the crystal…

We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…

Physical systems are frequently modeled as sets of points in space, each representing the position of an atom, molecule, or mesoscale particle. As many properties of such systems depend on the underlying ordering of their constituent…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…

Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximate free-energy functional for each liquid of interest. We…

While the microscopic structure of defected solid crystalline materials has significant impact on their physical properties, efficient and accurate determination of a given polycrystalline microstructure remains a challenge. In this paper…

In braneworld scenarios with compact extra dimensions, the modulus field typically remains undetermined without an appropriate stabilization mechanism. A common approach introduces a bulk scalar field that generates an effective potential…

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…

Calculations of elastic and mechanical characteristics of non-crystalline solids are challenging due to high computation cost of $ab$ $initio$ methods and low accuracy of empirical potentials. We propose a computational technique towards…

Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…

Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{113}, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally…

Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a…

The expression of the free energy density of a classical crystalline system as a gradient expansion in terms of a set of order parameters is developed using classical density functional theory. The goal here is to extend and complete an…