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Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…
The construction of quantum computer simulators requires advanced software which can capture the most significant characteristics of the quantum behavior and quantum states of qubits in such systems. Additionally, one needs to provide valid…
We consider electrons in two dimensions in a strong magnetic field at half filling of the lowest Landau level using the Chern-Simons approach. Starting from a lattice Hamiltonian for the electrons, we derive a path integral (PI) formulation…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
In the literature, the study of electron transport in quantum devices is mainly devoted to DC properties. The fluctuations of the electrical current around these DC values, the so-called quantum noise, are much less analyzed. The…
Recently, fictitious identical particles have provided a promising way to overcome the fermion sign problem and have been used in path integral Monte Carlo (PIMC) to accurately simulate warm dense matter with up to 1000 electrons (T.…
Numerical results for the energy spectra of $N$ electrons on a spherical surface are used as input data to determine the quasiparticle energies and the pairwise ``Fermi liquid'' interactions of composite Fermion (CF) excitations in…
The \emph{ab initio} path integral Monte Carlo (PIMC) method is one of the most successful methods in statistical physics, quantum chemistry and related fields, but its application to quantum degenerate Fermi systems is severely hampered by…
To simulate indistinguishable particles, recent studies of path-integral molecular dynamics formulated their partition function $Z$ as a recurrence relation involving a variable $\xi$, with $\xi=1$(-1) for bosons (fermions). Inspired by…
A Kohn-Sham density functional approach has recently been developed for the fractional quantum Hall effect, which maps the strongly interacting electrons into a system of weakly interacting composite fermions subject to an exchange…
Quantum nanosystems involve the coupled dynamics of fermions or bosons across multiple scales in space and time. Examples include quantum dots, superconducting or magnetic nanoparticles, molecular wires, and graphene nanoribbons. The number…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
We present a time-saving simulator within the framework of the density functional theory to calculate the transport properties of electrons through nanostructures suspended between semi-infinite electrodes. By introducing the Fourier…
A theory of transport through semiconductor nanostructures in the fractional quantum Hall regime is proposed, based on a model of composite fermion edge states. Adiabatic and non-adiabatic constrictions and constrictions containing…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
Electron transfer at electrode interfaces to molecules in solution or at the electrode surface plays a vital role in numerous technological processes. However, treating these processes requires a unified and accurate treatment of the…
For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…
The impedance of a Li-ion battery contains information about its state of charge (SOC), state of health (SOH) and remaining useful life (RUL). Commonly, electrochemical impedance spectroscopy (EIS) is used as a nonparametric data-driven…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…