Related papers: Electronic structure of semiconductor nanoparticle…
Some notable systems, such as room-temperature superconductors and materials for controlled nuclear fusion, require an accurate description of finite-temperature quantum matter. Stochastic path integral methods are finite-temperature and…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…
We formulate the Kohn-Sham equations for the fractional quantum Hall effect by mapping the original electron problem into an auxiliary problem of composite fermions that experience a density dependent effective magnetic field.…
We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbitals of the Kohn-Sham (KS) Hamiltonian are replaced by…
A conceptual difficulty in formulating the density functional theory of the fractional quantum Hall effect is that while in the standard approach the Kohn-Sham orbitals are either fully occupied or unoccupied, the physics of the fractional…
The fractional quantum Hall states are non-Fermi liquids of electrons, in that their ground states and low energy excitations are described not in terms of electrons but in terms of composite fermions which are bound states of electrons and…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…
The Kohn-Sham density functional method for the fractional quantum Hall (FQH) effect has recently been developed by mapping the strongly interacting electrons into an auxiliary system of weakly interacting composite fermions (CFs) that…
For strongly quantum-degenerate systems at finite temperatures, the fermion sign problem remains the major obstacle to first-principles simulations. In this work, we apply the recently proposed pseudo-fermion method - designed to overcome…
We have developed a simulation system for nanoscale high-electron mobility transistors, in which the self-consistent solution of Poisson and Schr\"odinger equations is obtained with the finite element method. We solve the exact set of…
The description of carrier dynamics in spatially confined semiconductor nanocrystals (NCs), which have enhanced electron-hole and exciton-phonon interactions, is a great challenge for modern computational science. These NCs typically…
We predict a new quantum electronic structure at the interface between two condensed phases of noble-gas elements: solid neon and superfluid helium. An excess electron injected onto this interface self-confines its wavefunction into a…
Achieving an accurate description of fermionic systems typically requires considerably many more orbitals than fermions. Previous resource analyses of quantum chemistry simulation often failed to exploit this low fermionic number…
We propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle corrections to the Kohn-Sham eigenvalues of density-functional theory.…
The wave nature of electrons in semiconductor nanostructures results in spatial interference effects similar to those exhibited by coherent light. The presence of spin-orbit coupling renders interference in spin space and in real space…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
To study composite fermions around an even denominator fraction, we adapt the phase space single-particle path integral technique for interacting electrons in zero magnetic field developed recently by D.S. Golubev and A.D. Zaikin, Phys.…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…