相关论文: Metric space approach to potentials and its releva…
The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…
Combining quantum and Bayesian principles leads to optimality in metrology, but the optimisation equations involved are often hard to solve. This work mitigates this problem with a novel class of measurement strategies for quantities…
Fundamental Measure Theory (FMT) is a successful and versatile approach for describing the properties of the hard-sphere fluid and hard-sphere mixtures within the framework of classical density functional theory (DFT). Lutsko [Phys. Rev. E…
A bivariate perspective on Kohn-Sham density functional theory is proposed, treating potential and density as simultaneous independent variables, and used to make fruitful connection between Lieb's rigorous foundational framework and…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…
Quantum metrology exploits quantum mechanical effects to increase the precision of measurements of physical quantities. A wide variety of applications are currently being developed for scientific and technological purposes, however, most…
Quantum metrology aims to exploit many-body quantum states to achieve parameter-estimation precision beyond the standard quantum limit. For unitary parameter encoding generated by local Hamiltonians, such enhancement is characterized by…
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to…
We demonstrate that a many-body nonlocality is a resource for ultra-precise metrology. This result is achieved by linking the sensitivity of a quantum sensor with a combination of many-body correlation functions that witness the…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
We are studying the problem of estimating density in a wide range of metric spaces, including the Euclidean space, the sphere, the ball, and various Riemannian manifolds. Our framework involves a metric space with a doubling measure and a…
Informed by an abstraction of Kohn-Sham computation called a KS machine, a functional analytic perspective is developed on mathematical aspects of density functional theory. A natural semantics for the machine is bivariate, consisting of a…
For a quantum-mechanical many-electron system, given a density, the Zhao-Morrison-Parr method allows to compute the effective potential that yields precisely that density. In this work, we demonstrate how this and similar inversion…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
An overview of several recent developments in density functional theory for classical inhomogeneous liquids is given. We show how Levy's constrained search method can be used to derive the variational principle that underlies density…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
Quantum Metrology is one of the most promising application of quantum technologies. The aim of this research field is the estimation of unknown parameters exploiting quantum resources, whose application can lead to enhanced performances…
The development of methods of quantum statistical mechanics is considered in light of their applications to quantum solid-state theory. We discuss fundamental problems of the physics of magnetic materials and the methods of the quantum…
Metric spaces are characterized by distances between pairs of elements. Systems that are physically similar are expected to present smaller distances (between their densities, wave functions and potentials) than systems that present…