相关论文: Order Parameter Engineering for Random Systems
Nonanalytic chemical short-range order (SRO) has long been observed in diffuse scattering experiments for metallic alloys. However, considerable debate surrounds the validity of these observations due to the unresolved nature of the…
The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic effect are strongest in the nuclear region, where the…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
We introduce an order parameter for symmetry-protected phases in one dimension which allows to directly identify those phases. The order parameter consists of string-like operators and swaps, but differs from conventional string order…
Refractory multi-principal element alloys (RMPEAs) are promising materials for high-temperature structural applications. Here, we investigate the role of chemical short-range ordering (CSRO) on dislocation glide in two model RMPEAs - TaNbTi…
In the reduced order modeling (ROM) framework, the solution of a parametric partial differential equation is approximated by combining the high-fidelity solutions of the problem at hand for several properly chosen configurations. Examples…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…
We introduce a local order metric (LOM) that measures the degree of order in the neighborhood of an atomic or molecular site in a condensed medium. The LOM maximizes the overlap between the spatial distribution of sites belonging to that…
Phase separation of sequence-disordered liquid crystalline polymers, a promising class of technological and biological relevance, is studied by field theory, and thermodynamic mechanisms responsible for orientational ordering observed in…
Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap…
Low-dimensional organic conductors could establish themselves as model systems for the investigation of the physics in reduced dimensions. In the metallic state of a one-dimensional solid, Fermi-liquid theory breaks down and spin and charge…
Structured variational quantum algorithms such as the Quantum Approximate Optimisation Algorithm (QAOA) have emerged as leading candidates for exploiting advantages of near-term quantum hardware. They interlace classical computation, in…
Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…
Quantum phase transitions reveal deep insights into the behavior of many-body quantum systems, but identifying these transitions without well-defined order parameters remains a significant challenge. In this work, we introduce a novel…
In the study of quantum limits to parameter estimation, the high dimensionality of the density operator and that of the unknown parameters have long been two of the most difficult challenges. Here we propose a theory of quantum…
We use the constrained random phase approximation (cRPA) method to calculate the Hubbard $U$ parameter in four one-dimensional magnetic transition metal atom oxides of composition XO$_2$ (X = Mn, Fe, Co, Ni) on Ir(100). In addition to the…
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
The superconducting order parameter and LDOS spectra near an impenetrable surface are studied on the basis of selfconsistent calculations for a two band superconductor with nodeless extended s-+wave order parameter symmetry, as possibly…
We develop a multi order parameter mean-field formalism for systems of coupled quantum rotors. The scheme is developed to account for systems where {\it ortho-para} distinction is valid. We apply our formalism to solid H$_2$ and D$_2$. We…
Chemical short-range order (SRO) refers to preference or avoidance between neighboring atomic species, which significantly impacts the properties of advanced alloys. However, quantifying and further controlling SRO remains a major…