Related papers: Density functionals from deep learning
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
One of the fundamental problems in machine learning is the estimation of a probability distribution from data. Many techniques have been proposed to study the structure of data, most often building around the assumption that observations…
By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as for the hydrodynamic behavior. We focus on…
An approach to generalize any kind of collinear functionals in density functional theory to non-collinear functionals is proposed. This approach, for the very first time, satisfies the correct collinear limit for any kind of functionals,…
I review the quantum theory of the electron moving in a random environment. First, the quantum mechanics of individual particles scattered on a random potential is discussed. The quantum-mechanical description is extended to many-body…
Two forms of relativistic density functional are derived from Dirac equation. Based on their structure analysis model of split electron is proposed. In this model electric charge and mass of electron behave like two point-like particles. It…
We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…
We develop a novel data-driven approach to the inverse problem of classical statistical mechanics: given experimental data on the collective motion of a classical many-body system, how does one characterise the free energy landscape of that…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
Spectral density functions quantify how environmental modes couple to quantum systems and govern their open dynamics. Inferring such frequency-dependent functions from time-domain measurements is an ill-conditioned inverse problem. Here, we…
Potential functional approximations are an intriguing alternative to density functional approximations. The potential functional that is dual to the Lieb density functional is defined and properties given. The relationship between…
According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
A simple mathematical extension of quantum theory is presented. As well as opening the possibility of alternative methods of calculation, the additional formalism implies a new physical interpretation of the standard theory by providing a…
Density scaling has a rich history in density functional theory, providing exact conditions for use in the construction of ever more accurate approximations to the unknown exchange-correlation functional. We define a conjugate potential…
We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…
Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give…
Neural network models can now recognise images, understand text, translate languages, and play many human games at human or superhuman levels. These systems are highly abstracted, but are inspired by biological brains and use only…