Related papers: Master equation based steady-state cluster perturb…
A perturbative quantum master equation is derived for a system interacting with its environment, which is more general than the ones derived before. Our master equation takes into account the effect of the energy exchanges between the…
When the coupling of a quantum system to its environment is non-negligible, its steady state is known to deviate from the textbook Gibbs state. The Bloch-Redfield quantum master equation, one of the most widely adopted equations to solve…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. When a molecular junction weakly coupled to external electrodes, charging effects do play an important role (Coulomb blockade…
In quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schr\"odinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored…
Quantum systems out of equilibrium are presently a subject of active research, both in theoretical and experimental domains. In this work we consider time-periodically modulated quantum systems which are in contact with a stationary…
We developed a set of equations to calculate the electronic Green's functions in a T-shaped multi-quantum dot system using the equation of motion method. We model the system using a generalized Anderson Hamiltonian which accounts for {\em…
We present an ongoing development of an existing code for calculating ground-state, steady-state, and transient properties of many-particle systems. The development involves the addition of the full four-index two electron integrals, which…
We propose a self-consistent generalized quantum master equation (GQME) to describe electron transport through molecular junctions. In a previous study [M.Esposito and M.Galperin. Phys. Rev. B 79, 205303 (2009)], we derived a time-nonlocal…
III-V tunneling field-effect transistors (TFETs) offer great potentials in future low-power electronics application due to their steep subthreshold slope and large "on" current. Their 3D quantum transport study using non-equilibrium Green's…
Quantum dots are versatile systems for exploring quantum transport, electron correlations, and many-body phenomena such as the Kondo effect. While equilibrium properties are well understood through methods like the numerical renormalization…
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 describe a systematic approach to construct coarse-grained Markov state models from molecular dynamics data of systems driven into a non-equilibrium steady state. We apply this method to study the globule-stretch transition of a single…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
The variational cluster approximation is used to study the ground-state properties and single-particle spectra of the three-component fermionic Hubbard model defined on the two-dimensional square lattice at half filling. First, we show that…
The nonlinear conductance of semiconductor heterostructures and single molecule devices exhibiting Kondo physics has recently attracted attention. We address the observed sample dependence of the measured steady state transport coefficients…
It has been recently shown that a state generated by a one-dimensional noisy quantum computer is well approximated by a matrix product operator with a finite bond dimension independent of the number of qubits. We show that full quantum…
Electron transport through a strongly correlated quantum dot (QD) embedded in an Aharonov-Bohm (AB) ring is investigated with the aid of the finite-U slave-boson mean-field (SBMF) approach extended to nonequilibrium regime. A nonequilibrium…
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-1/2 coherent state, we…
We present a general variational approach to determine the steady state of open quantum lattice systems via a neural network approach. The steady-state density matrix of the lattice system is constructed via a purified neural network ansatz…
Under certain conditions we prove the existence of a steady-state transport regime for interacting mesoscopic systems coupled to reservoirs (leads). The partitioning and partition-free scenarios are treated on an equal footing. Our…