arXiv subjects

Vahid Mosallanejad

Publications and source records attributed to Vahid Mosallanejad.

15 recordsLinked to original sources

arXiv2026

Floquet Nonadiabatic Dynamics for Light-Matter Interactions: Recent Advances and Emerging Opportunities

Light-matter interactions provide versatile routes for probing and controlling chemical reactivity, charge transport, and material properties. Time-periodic external fields can reshape electronic states and open new dynamical pathways beyond the field-free Born-Oppenheimer (BO) picture. Floquet nonadiabatic dynamics has consequently emerged as an important framework for describing coupled electron-nuclear dynamics under periodic driving. In this Perspective, we first discuss recent developments in Floquet nonadiabatic dynamics methods for closed and open quantum systems. We then highlight how this framework provides mechanistic insights into electron transfer at molecule-metal interfaces, quantum transport in molecular junctions, carrier dynamics in crystalline solids, and multicolor Floquet engineering. Finally, we outline key conceptual and computational challenges that must be addressed to transform Floquet nonadiabatic dynamics from model-based demonstrations into predictive, first-principles simulations of realistic light-driven processes.

physics.chem-ph↗

arXiv2026

Multi-mode Floquet NEGF method for driven quantum transport

We present a non-perturbative Floquet-based non-equilibrium Green's function (NEGF) method to study electron transport in a quantum system driven simultaneously by multiple independent terms (multi-mode). We first derive the two-mode Floquet NEGF based on two-step transformations of the retarded-advanced Green's function from the Kadanoff-Baym equation. This derivation proceeds by elaborating on the expectation values of the number and current operators. The two-mode Floquet NEGF is then extended to cases with multiple drivings. The method is tested by investigating current suppression in the presence of two drivings. We show that an extra sinusoidal off-diagonal driving can cause substantial modification to the current suppression, provided careful selection of the driving frequency. Consequently, we expect that the established method has broad applications in a wide range of open quantum systems driven by complicated drivings.

cond-mat.other↗

arXiv2026

Two-Mode Floquet Fewest Switches Surface Hopping for Nonadiabatic Dynamics Driven by Two-Frequency Laser Fields

Two-frequency (two-color) laser fields provide a powerful and flexible means for steering molecular dynamics. However, quantitatively reliable and scalable theoretical tools for simulating laser-driven nonadiabatic processes under such fields remain limited. Here, we develop a two-mode Floquet fewest switches surface hopping (two-mode F-FSSH) approach for two-frequency driving within a mixed quantum-classical framework. We validate the algorithm on three driven one-dimensional two-state models: a Rabi model and two avoided-crossing scattering models. The electronic and nuclear dynamics are benchmarked against numerically exact results from split-operator calculations, showing good agreement across a broad range of field parameters and initial conditions. These results establish two-mode F-FSSH as a practical framework for simulating and designing two-frequency control protocols and motivate extensions to more realistic experimental settings.

physics.chem-ph↗

arXiv2025

Two-mode Floquet Redfield quantum master approach for quantum transport

Simultaneous driving by two periodic oscillations yields a practical technique for further engineering quantum systems. For quantum transport through mesoscopic systems driven by two strong periodic terms, a non-perturbative Floquet-based quantum master equation (QME) approach is developed using a set of dissipative time-dependent terms and the reduced density matrix of the system. This work extends our previous Floquet approach for transport through quantum dots (at finite temperature and arbitrary bias) driven periodically by a single frequency. In a pedagogical way, we derive explicit time-dependent dissipative terms. Our theory begins with the derivation of the two-mode Floquet Liouville-von Neumann equation. We then explain the second-order Wangsness-Bloch-Redfield QME with a slightly modified definition of the interaction picture. Subsequently, the two-mode Shirley time evolution formula is applied, allowing for the integration of reservoir dynamics. Consequently, the established formalism has a wide range of applications in open quantum systems driven by two modes in the weak coupling regime. The formalism's potential applications are demonstrated through various examples.

cond-mat.mes-hall↗

arXiv2025

The cell-centered Finite-Volume self-consistent approach for heterostructures: 1D electron gas at the Si-SiO2 interface

Achieving self-consistent convergence with the conventional effective-mass approach at ultra-low temperatures (below $4.2~K$) is a challenging task, which mostly lies in the discontinuities in material properties (e.g., effective-mass, electron affinity, dielectric constant). In this article, we develop a novel self-consistent approach based on cell-centered Finite-Volume discretization of the Sturm-Liouville form of the effective-mass Schr{ö}dinger equation and generalized Poisson's equation (FV-SP). We apply this approach to simulate the one-dimensional electron gas (1DEG) formed at the Si-SiO$_2$ interface via a top gate. We find excellent self-consistent convergence from high to extremely low (as low as $50~mK$) temperatures. We further examine the solidity of FV-SP method by changing external variables such as the electrochemical potential and the accumulative top gate voltage. Our approach allows for counting electron-electron interactions. Our results demonstrate that FV-SP approach is a powerful tool to solve effective-mass Hamiltonians.

cond-mat.mes-hall↗

arXiv2025

Space-averaged non-equilibrium Green's function approach for quantum transport in 3D

The non-equilibrium Green's function (NEGF) approach offers a practical framework for simulating various phenomena in mesoscopic systems. As the dimension of electronic devices shrinks to just a few nanometers, the need for new effective-mass based 3D implementations of NEGF has become increasingly apparent. This work extends our previous Finite-Volume implementation -- originally developed for the self-consistent solution of the Schrödinger and Poisson equations in 2D -- into a full 3D NEGF framework. Our implementation begins with exploring a few problems with the common textbook Finite Difference implementations of NEGF. We then concisely demonstrate how Finite-Volume discretization addresses few key implementation challenges. Importantly, we explain how this type of discretization enables evaluating the self-energies, which account for the effects of reservoirs. The potential applications of this new method are illustrated through two examples. We anticipate that this implementation will be broadly applicable to open quantum systems, especially in cases where a fully three-dimensional domain is essential.

cond-mat.mes-hall↗

arXiv2024

Floquet non-equilibrium Green's function and Floquet quantum master equation for electronic transport: The role of electron-electron interactions and spin current with circular light

Non-equilibrium Green's function (NEGF) and quantum master equation (QME) are two main classes of approaches for electronic transport. We discuss various Floquet variances of these formalisms for transport properties of a quantum dot driven via interaction with an external periodic field. We first derived two versions of the Floquet NEGF. We also explore an ansatz of the Floquet NEGF formalism for the interacting systems. In addition, we derived two versions of Floquet QME in the weak interaction regime. With each method, we elaborate on the evaluation of the expectation values of the number and current operators. We examined these methods for transport through a two-level system that is subject to periodic driving. The numerical results of all four methods show good agreement for non-interacting systems in the weak regime. Furthermore, we have observed that circular light can introduce spin current. We expect these Floquet quantum transport methods to be useful in studying molecular junctions exposed to light.

quant-ph↗

arXiv2023

Nonadiabatic dynamics near metal surfaces with periodic drivings: A generalized surface hopping in Floquet representation

With light-matter interaction extending into strong regime, as well as rapid development of laser technology, systems subjecting to a time-periodic perturbation are attracted broad attention. Floquet theorem and Floquet time-independent Hamiltonian are powerful theoretical framework to investigate the systems subjecting to time-periodic drivings. In this study, we extend the previous generalized SH algorithm near metal surface (J. Chem. Theory Comput. 2017, 13, 6, 2430-2439) to the Floquet space, and hence, we develop a generalized Floquet representation based surface hopping (FR-SH) algorithm. Here, we consider open quantum system with fast drivings. We expect that the present algorithm will be useful for understanding the chemical processes of molecules under time-periodic drivings near the metal surface.

quant-ph↗

arXiv2023

Floquet nonadiabatic dynamics in open quantum systems

The Born-Oppenheimer (BO) approximation has shaped our understanding on molecular dynamics microscopically in many physical and chemical systems. However, there are many cases that we must go beyond the BO approximation, particularly when strong light-matter interactions are considered. Floquet theory offers a powerful tool to treat time-periodic quantum systems. In this overview, we briefly review recent developments on Floquet nonadiabatic dynamics, with a special focus on open quantum systems. We first present the general Floquet Liouville von-Neumann (LvN) equation. We then show how to connect Floquet operators to real time observables. We proceed to outline the derivation of the Floquet quantum master equation in treating the dynamics under periodic driving in open quantum systems. We further present the Floquet mixed quantum classical Liouville equation (QCLE) to deal with coupled electron-nuclear dynamics. Finally, we embed FQCLE into a classical master equation (CME) to deal with Floquet nonadiabatic dynamics in open quantum systems. The formulations are general platforms for developing trajectory based dynamical approaches. As an example, we show how Floquet QCLE and Floquet CME can be implemented into a Langevin dynamics with Lorentz force and surface hopping algorithms.

quant-ph↗

arXiv2022

Floquet driven frictional effects

When the coupled electron-nuclear dynamics are subjected to strong Floquet driving, there is a strong breakdown of the Born-Oppenheimer approximation. In this article, we derive a Fokker-Planck equation to describe non-adiabatic molecular dynamics with electronic friction for Floquet driven systems. We first provide a new derivation of the Floquet quantum-classical Liouville equation (QCLE) for driven electron-nuclear dynamics. We then transform the Floquet QCLE into a Fokker-Planck equation with explicit forms of frictional force and random force. We recast the electronic friction in terms of Floquet Green's functions such that we can evaluate the electronic friction explicitly. We show that the Floquet electronic friction tensor exhibits antisymmetric terms even at equilibrium for real-valued Hamiltonian, suggesting that there is a Lorentz-like force in Floquet driven non-Born Oppenheimer dynamics even without any spin-orbit couplings.

quant-ph↗

arXiv2019

Design of graphene waveguide: Effect of edge orientation and waveguide configuration

Electron transport in a graphene quantum well can be analogous to photon transmission in an optical fiber. In this work, we present a detailed theoretical analysis to study the transport characteristics of graphene waveguides under the influence of different edge orientations. Non-equilibrium Green's function approach in combination with tight-binding Hamiltonian has been utilized to investigate the conductance properties of straight armchair and zigzag oriented graphene waveguides. Conductance plateaus at integer steps of $4e^2/h$ have been observed in both orientations while the zigzag oriented waveguides present a wider first quantized plateau compared to that in the armchair oriented ones. Using various geometric and physical parameters, including side-barrier and waveguide width, and the metallic properties of terminals, we investigate the conductance profile of waveguides. In addition to the observation of valley-symmetry in both edge orientations, this article explores the critical influence of drain contacts on waveguide conductance. Furthermore, we extended our transport study to three different highly bent waveguide configurations, such as U-shape, L-shape and split-shape waveguides, in order to explore their applications in graphene-based ballistic integrated circuit devices. In the end, we also calculated the conductance of larger graphene waveguides using the scalable tight-binding model, in order to compare the results obtained from the original model.

cond-mat.mes-hall↗

arXiv2018

Coherent Transport in Y-Junction Graphene Waveguide

We performed a series of theoretical transport studies on Y-branch electron waveguides which are embedded in mid-size armchair graphene nanoribbons (AGNRs). Non-equilibrium Greens function (NEGF) with different approximations of tight-binding (TB) Hamiltonian has been employed. Using the first nearest hopping approximation, we observed very pronounced conductance quantization, the structure of which depends on geometrical design and shows a spacing of $4e^2/h$, indicating the existence of valley degree of freedom. Moreover, by incorporating the third nearest approximation, we observed seminal plateaus deviated from multiples of $4e^2/h$ conductance, suggesting the lift of valley degeneracy. Finally, Quasi-one dimensional band structure calculations have been performed to study the availability of energy channels and the role of the major geometrical parameters on the transport.

cond-mat.mes-hall↗

arXiv2017

Electrotunable artificial molecules based on van der Waals heterostructures

Quantum confinement has made it possible to detect and manipulate single-electron charge and spin states. The recent focus on two-dimensional (2D) materials has attracted significant interests on possible applications to quantum devices, including detecting and manipulating either single-electron charging behavior or spin and valley degrees of freedom. However, the most popular model systems, consisting of tunable double-quantum-dot molecules, are still extremely difficult to realize in these materials. We show that an artificial molecule can be reversibly formed in atomically thin MoS2 sandwiched in hexagonal boron nitride, with each artificial atom controlled separately by electrostatic gating. The extracted values for coupling energies at different regimes indicate a single-electron transport behavior, with the coupling strength between the quantum dots tuned monotonically. Moreover, in the low-density regime, we observe a decrease of the conductance with magnetic field, suggesting the observation of Coulomb blockade weak anti-localization. Our experiments demonstrate for the first time the realization of an artificial quantum-dot molecule in a gated MoS2 van der Waals heterostructure, which could be used to investigate spin-valley physics. The compatibility with large-scale production, gate controllability, electron-hole bipolarity, and new quantum degrees of freedom in the family of 2D materials opens new possibilities for quantum electronics and its applications.

cond-mat.mes-hall↗

arXiv2017

Perfectly Conducting Graphene Electronic Waveguide with Curved Channels

We theoretically investigate the electronic transport properties of curved graphene waveguides by employing non-equilibrium Green's function techniques. We systematically study the dependence of the confined waveguide modes on the potential difference, the width of waveguide and side barrier. Through two-terminal electronic transport calculations, we show that the conductance of confined waveguide modes is rather robust against the bending degree of waveguide, in consistent with the band insensitivity to the side barrier. This finding of the perfectly conducting channels strongly suggests the possibility of applying the graphene waveguide in the design of low-power nanoelectronics.

cond-mat.mes-hall↗

arXiv2015

A gate defined quantum dot on the two-dimensional transition metal dichalcogenide semiconductor WSe2

Two-dimensional layered materials, such as transition metal dichalcogenides (TMDCs), are promising materials for future electronics owing to their unique electronic properties. With the presence of a band gap, atomically thin gate defined quantum dots (QDs) can be achieved on TMDCs. Here, standard semiconductor fabrication techniques are used to demonstrate quantum confined structures on WSe2 with tunnel barriers defined by electric fields, thereby eliminating the edge states induced by etching steps, which commonly appear in gapless graphene QDs. Over 40 consecutive Coulomb diamonds with a charging energy of approximately 2 meV were observed, showing the formation of a QD, which is consistent with the simulations. The size of the QD could be tuned over a factor of 2 by changing the voltages applied to the top gates. These results shed light on quantum nano-devices on TMDCs for further researches.

cond-mat.mes-hall↗