Related papers: Electronic structure of semiconductor nanoparticle…
We propose a set of schemes to create and probe fractionally charged excitations of a fractional Chern insulator state in an optical lattice. This includes the creation of localized quasiparticles and quasiholes using both static local…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
We study effects of electron correlation on the transport through a small interacting system connected to reservoirs using an effective Hamiltonian which describes the free quasi-particles of a Fermi liquid. The effective Hamiltonian is…
Conduction electrons interacting with a dynamic impurity can give rise to a local Fermi liquid. The latter has the same low energy spectrum as an ideal Fermi gas containing a static impurity. The Fermi liquids's elementary excitations are…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
Interacting fermions on a lattice can develop strong quantum correlations, which lie at the heart of the classical intractability of many exotic phases of matter. Seminal efforts are underway in the control of artificial quantum systems,…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…
I study the structure of the two-dimensional electron gas edge in the quantum Hall regime using the composite fermion approach. The electron density distribution and the composite fermion energy spectrum are obtained numerically in Hartree…
We present and open source a quantum circuit simulator tailored to chemistry applications. More specifically, our simulator can compute the Born-rule probabilities of samples obtained from circuits containing passive fermionic linear…
We present a general framework for the efficient simulation of realistic fermionic systems with modern machine learning inspired representations of quantum many-body states, towards a universal tool for ab initio electronic structure. These…
We describe charging a quantum dot induced electrostatically within a semiconducting graphene nanoribbon by electrons or holes. The applied model is based on a tight-binding approach with the electron-electron interaction introduced by a…
We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method treats both metallic and insulating materials in a single…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
Shor's factoring algorithm illustrates the potential power of quantum computation. Here we present and numerically investigate a proposal for a compiled version of such an algorithm based on a quantum-wire network exploiting the…
We consider simulating quantum systems on digital quantum computers. We show that the performance of quantum simulation can be improved by simultaneously exploiting commutativity of the target Hamiltonian, sparsity of interactions, and…
We implement a bottom-up multiscale approach for the modeling of defect localization in $C_{6n^2}H_{6n}$ islands, i.e. graphene quantum dots with a hexagonal symmetry, by means of density functional and semiempirical approaches. Using the…
Traditionally, the understanding of quantum transport, coherent and ballistic1, relies on the measurement of macroscopic properties such as the conductance. While powerful when coupled to statistical theories, this approach cannot provide a…
We present a new empirical pseudopotential (EPM) calculation approach to simulate the million atom nanostructured semiconductor devices under potential bias using the periodic boundary conditions. To treat the non-equilibrium condition,…
We combine the recent $\eta-$ensemble path integral Monte Carlo (PIMC) approach to the free energy [T.~Dornheim \textit{et al.}, \textit{Phys.~Rev.~B} \textbf{111}, L041114 (2025)] with a recent fictitious partition function technique based…