相关论文: First Principles Calculations for Topological Quan…
The discovery of topological phases in condensed matter systems has changed the modern conception of phases of matter. The global nature of topological ordering makes these phases robust and hence promising for applications. However, the…
Predictive theory to geometrically engineer devices and materials in continuum systems to have desired topological-like effects is developed here by bridging the gap between quantum and continuum mechanical descriptions. A platonic crystal,…
We adapt the topological quantum chemistry formalism to layer groups, and apply it to study the band topology of 8,872 entries from the computational two-dimensional (2D) materials databases C2DB and MC2D. In our analysis, we find 4,073…
Topology is now securely established as a means to explore and classify electronic states in crystalline solids. This review provides a gentle but firm introduction to topological electronic band structure suitable for new researchers in…
Topological phases are generally characterized by topological invariants denoted by integer numbers. However, different topological systems often require different topological invariants to measure, such as geometric phases, topological…
Topological quantum computation started as a niche area of research aimed at employing particles with exotic statistics, called anyons, for performing quantum computation. Soon it evolved to include a wide variety of disciplines. Advances…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Quantum simulations are becoming an essential tool for studying complex phenomena, e.g. quantum topology, quantum information transfer, and relativistic wave equations, beyond the limitations of analytical computations and experimental…
Pedestal modelling is crucial to predict the performance of future fusion devices. Current modelling efforts suffer either from a lack of kinetic physics, or an excess of computational complexity. To ameliorate these problems, we take a…
We present here a set of lecture notes on quantum thermodynamics and canonical typicality. Entanglement can be constructively used in the foundations of statistical mechanics. An alternative version of the postulate of equal a priori…
The purpose of this paper is to formalize the concept that best synthesizes our intuitive understanding of quantum mechanics -- that the information carried by a system is limited -- and, from this principle, to construct the foundations of…
Quadrupole topological phases, exhibiting protected boundary states that are themselves topological insulators of lower dimensions, have recently been of great interest. Extensions of these ideas from current tight binding models to…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
The properties of electrons in magnetically ordered crystals are of interest both from the viewpoint of realizing novel topological phases, such as magnetic Weyl semimetals, and from the applications perspective of creating energy-efficient…
The paper reports on a theoretical description of work function of TiN, which is one of the most used materials for the realization of electrodes and gates in CMOS devices. Indeed, although the work function is a fundamental quantity in…
Topological quantum phase transitions are characterised by changes in global topological invariants. These invariants classify many body systems beyond the conventional paradigm of local order parameters describing spontaneous symmetry…
Quantum metrology is deeply connected to quantum geometry, through the fundamental notion of quantum Fisher information. Inspired by advances in topological matter, it was recently suggested that the Berry curvature and Chern numbers of…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
In the first part of this review we introduce the basics theory behind geometric phases and emphasize their importance in quantum theory. The subject is presented in a general way so as to illustrate its wide applicability, but we also…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…