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We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…
We present a thorough analysis of the electron density distribution (shape) of two electrons, confined in the three-dimensional harmonic oscillator potential, as a function of the perpendicular magnetic field.Explicit algebraic expressions…
QCD at finite densities of heavy quarks is investigated using the density-of-states method. The phase factor expectation value of the quark determinant is calculated to unprecedented precision as a function of the chemical potential.…
The Interacting Quantum Atoms (IQA) electronic energy partition is an important method in the field of quantum chemical topology which has given important insights of different systems and processes in physical chemistry. There have been…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Plasmons are fundamental excitations of metals which can be described in terms of electron dynamics, or in terms of the electromagnetic fields associated with them. In this work we develop a quantum description of plasmons in a double layer…
An approximate analytical scheme of the dynamical mean field theory (DMFT) is developed for the description of the electron (ion) lattice systems with Hubbard correlations within the asymmetric Hubbard model where the chemical potentials…
The new scheme employed (throughout the thermodynamic phase space), in the statistical thermodynamic investigation of classical systems, is extended to quantum systems. Quantum Nearest Neighbor Probability Density Functions are formulated…
Ground-state electronic structure calculations using Kohn-Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quantum chemistry and condensed matter…
The Quantum-Electrodynamical Time-Dependent Density Functional Theory (QED-TDDFT) equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…
A distribution of electromagnetic fields presents a statistical assembly of a particular type, which is at scale h a quantum statistical assembly itself and has also been instrumental to concretisation of the basic probability assumption of…
Given some observable H of a finite-dimensional quantum system, we investigate the typical properties of random quantum state vectors that have a fixed expectation value with respect to H. Under some some conditions on the spectrum, we…
We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
The many-body space fractional quantum system is studied using the density matrix method. We give the new results of the Thomas-Fermi model, and obtain the quantum pressure of the free electron gas. We also show the validity of the…