相关论文: Metric space approach to potentials and its releva…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
A systematic strategy for the calculation of density functionals (DFs) consists in coding informations about the density and the energy into polynomials of the degrees of freedom of wave functions. DFs and Kohn-Sham potentials (KSPs) are…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…
We propose the idea that in Bohmian mechanics the wavefunction is related to a density of states and explore some of its consequences. Specifically, it allows a maximum-entropy interpretation of quantum probabilities, which creates a…
The construction of a better exchange-correlation potential in time-dependent density functional theory (TDDFT) can improve the accuracy of TDDFT calculations and provide more accurate predictions of the properties of many-electron systems.…
Quantum sensors have been shown to be superior to their classical counterparts in terms of resource efficiency. Such sensors have traditionally used the time evolution of special forms of initially entangled states, adaptive measurement…
Density Functional Theory's Kohn-Sham (KS) potential emerges as the minimizing effective potential in an unconstrained variational scheme that does not involve fixing the unknown single-electron density. The physical content behind the…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
Measures play an important role in the characterisation of various function spaces. In this paper, the structure of density measures will be investigated. These are elements of the dual of the space of essentially bounded func- tions. The…
Useful relations describing arbitrary parameters of given quantum systems can be derived from simple physical constraints imposed on the vectors in the corresponding Hilbert space. This is well known and it usually proceeds by partitioning…
In model Hamiltonians, like Fr\"ohlich's, the electron-phonon interaction is assumed to be screened from the beginning. The same occurs when this interaction is obtained by using the state-of-the-art density functional perturbation theory…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
Generalized metric spaces are obtained by weakening the requirements (e.g., symmetry) on the distance function and by allowing it to take values in structures (e.g., quantales) that are more general than the set of non-negative real…
We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double…
We consider the possibility of obtaining emergent properties of physical spaces endowed with structures analogous to that of collective models put forward by classical statistical physics. We show that, assuming that a so-called "metric…
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…
As one of the main pillars of quantum technologies, quantum metrology aims to improve measurement precision using techniques from quantum information. The two main strategies to achieve this are the preparation of nonclassical states and…
Recently, Theophilou (J. Chem.Phys {\bf 149} 074104 (2018)) showed that a set of spherically symmetric densities determines uniquely the external potential in molecules and solids. Here, spherically symmetric Kohn-Sham-like equations are…
This paper proposes to build a bridge between microscopic descriptions of matter with internal energy, composed of many fast interacting particles inside an environment, and their port-Hamiltonian (PH) descriptions at macroscopic scale. The…