Related papers: Atomic density functions: atomic physics calculati…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
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…
Fundamentals of energy density functional in nuclear physics are presented. Much attention is paid to a mathematically rigorous treatment of deriving the energy density functional. The specific features of the density functional used in…
The structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C2v and C2 symmetric, as well as…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
This work concerns some issues about the interplay of standard and geometric (Hamiltonian) approaches to finite-dimensional quantum mechanics, formulated in the projective space. Our analysis relies upon the notion and the properties of…
The development of high-resolution imaging methods such as electron and scanning probe microscopy and atomic probe tomography have provided a wealth of information on structure and functionalities of solids. The availability of this data in…
Atomic form factors are widely used for the characterization of targets and specimens, from crystallography to biology. By using recent mathematical results, here we derive an analytical expression for the atomic form factor within the…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…
A method for constructing semianalytical strongly correlated wave functions for single and molecular quantum dots is presented. It employs a two-step approach of symmetry breaking at the Hartree-Fock level and of subsequent restoration of…
We review the notion of symmetry breaking and restoration within the frame of nuclear energy density functional methods. We focus on key differences between wave-function- and energy-functional-based methods. In particular, we point to…
At low densities, with decreasing temperatures, in symmetric nuclear matter alpha-particles are formed, which eventually give raise to a quantum condensate with four-nucleon alpha-like correlations (quartetting). Starting with a model of…
A representation of polymer self-consistent field theory equivalent to quantum density functional theory is given in terms of non-orthogonal basis sets. Molecular integrals and self-consistent equations for spherically symmetric systems…
A method to describe spectra starting from nuclear density functionals is explored. The idea is based on postulating an effective Hamiltonian that reproduces the stiffness associated with collective modes. The method defines a simple form…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
Previously, the author offered a plasma-like description of quantum phenomena. This article offers a new criterion of approximation of probability density functions of quantum theories by sums of $\delta$-functions with integer coefficients…
We derive an analytical density functional for the single-site entanglement of the one-dimensional homogeneous Hubbard model, by means of an approximation to the linear entropy. We show that this very simple density functional reproduces…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…