Related papers: Analyticity of the density of electronic wavefunct…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to…
Cavity quantum electrodynamics describes the fundamental interactions between light and matter, and how they can be controlled by shaping the local environment. For example, optical microcavities allow high-efficiency detection and…
We investigate properties of the spherically averaged atomic one-electron density rho~(r). For a rho~ which stems from a physical ground state we prove that rho~ > 0. We also give exponentially decreasing lower bounds to rho~ in the case…
The dimensionality of an electronic quantum system is decisive for its properties. In 1D electrons form a Luttinger liquid and in 2D they exhibit the quantum Hall effect. However, very little is known about the behavior of electrons in…
Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculations of polarizabilities and volumes of many cations and…
We consider the transitions between electromagnetic bound states, such as the exclusive weak decay of a muonic atom into an electronic atom: $(\mu^- Z) \to (e^- Z) {\bar \nu_e }\nu_\mu . $ We show that relativistic effects in the atomic…
Spatial localization of the electrons of an atom or molecule is studied in models of non-relativistic matter coupled to quantized radiation. We give two definitions of the ionization threshold. One in terms of spectral data of cluster…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
It seems self-evident that a density functional calculation should be normalized to the number of electrons in the system. We present multiple examples where the accuracy of the approximate energy is improved (sometimes greatly) by…
Single-electron capacitance spectroscopy precisely measures the energies required to add individual electrons to a quantum dot. The spatial extent of electronic wavefunctions is probed by investigating the dependence of these energies on…
Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation…
Ongoing experimental efforts to measure with unprecedented precision electron-capture probabilities challenges the current theoretical models. The short range of the weak interaction necessitates an accurate description of the atomic…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. While decades of theoretical work have produced…
Nuclear mean-field models are briefly reviewed to illustrate its foundation and necessity of state dependence in effective interactions. This state dependence is successfully taken into account by the density dependence, leading to the…
Let U be the closed unit disc in C and let p be a point on the unit circle. Let f be a continuous function on U which extends holomorphically from each circle contained in U and centered at the origin, and from each circle contained in U…
We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…
Quantum simulations with ultracold atoms typically create atomic wavefunctions with structures at optical length scales, where direct imaging suffers from the diffraction limit. In analogy to advances in optical microscopy for biological…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…