Related papers: First-principles calculation method and its applic…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
Iron oxide magnetic nanoparticles (NPs) are stimuli-responsive materials at the forefront of nanomedicine. Their realistic finite temperature simulations are a formidable challenge for first-principles methods. Here, we use density…
We derive from first principles an accurate homogenized description of periodic metamaterials made of magnetodielectric inclusions, highlighting and overcoming relevant limitations of standard homogenization methods. We obtain closed-form…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
The diverse quantization phenomena in 2D condensed-matter systems, being due to a uniform perpendicular magnetic field and the geometry-created lattice symmetries, are the focuses of this book. They cover the diversified magneto-electronic…
This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent,…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…
We present a broadly-applicable, physically-motivated first-principles approach to determining the fundamental gap of finite systems. The approach is based on using a range-separated hybrid functional within the generalized Kohn-Sham…
Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…
Two-dimensional (2D) electronic materials are of significant technological interest due to their exceptional properties and broad applicability in engineering. The transition from nanoscale physics, that dictates their stable…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
A finite difference method (FDM) applicable to a two dimensional (2D) quantum dot was developed as a non-conventional approach to the theoretical understandings of quantum devices. This method can be applied to a realistic potential with an…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
In this paper we derive a formalism allowing us to separate inter-layer contributions to the polarizability of a periodic array of 2D materials from intra-layer ones. To this aim, effective profile functions are introduced. They constitute…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…