arXiv subjects

Sabre Kais

Publications and source records attributed to Sabre Kais.

At least 127 records · Page 7Linked to original sources

arXiv2019

Enhancement of Photovoltaic Current Generation through Dark States in Donor-Acceptor Pairs of Tungsten-based Transition Metal Di-Chalcogenides (TMDCs)

As several photovoltaic materials experimentally approach the Shockley-Queisser limit, there has been a growing interest in unconventional materials and approaches with the potential to cross this efficiency barrier. One such candidate is dark state protection induced by the dipole-dipole interaction between molecular excited states. This phenomenon has been shown to significantly reduce carrier recombination rate and enhance photon-to-current conversion, in elementary models consisting of few interacting chromophore centers. Atomically thin 2D transition metal di-chalcogenides (TMDCs) have shown great potential for use as ultra-thin photovoltaic materials in solar cells due to their favorable photon absorption and electronic transport properties. TMDC alloys exhibit tunable direct bandgaps and significant dipole moments. In this work, we introduce the dark state protection mechanism to a TMDC based photovoltaic system with pure tungsten diselenide (WSe2) as the acceptor material and the TMDC alloy tungsten sulfo-selenide (WSeS) as the donor material. Our numerical model demonstrates the first application of the dark state protection mechanism to a photovoltaic material with a photon current enhancement of up to 35% and an ideal photon-to-current efficiency exceeding the Shockley-Queisser limit.

physics.app-ph↗

arXiv2019

Quantum Phase Estimation with Time-Frequency Qudits in a Single Photon

The Phase Estimation Algorithm (PEA) is an important quantum algorithm used independently or as a key subroutine in other quantum algorithms. Currently most implementations of the PEA are based on qubits, where the computational units in the quantum circuits are two-dimensional states. Performing quantum computing tasks with higher dimensional states -- qudits -- has been proposed, yet a qudit-based PEA has not been realized. Using qudits can reduce the resources needed for achieving a given precision or success probability. Compared to other quantum computing hardware, photonic systems have the advantage of being resilient to noise, but the probabilistic nature of photon-photon interaction makes it difficult to realize two-photon controlled gates that are necessary components in many quantum algorithms. In this work, we report an experimental realization of a qudit-based PEA on a photonic platform, utilizing the high dimensionality in time and frequency degrees of freedom (DoFs) in a single photon. The controlled-unitary gates can be realized in a deterministic fashion, as the control and target registers are now represented by two DoFs in a single photon. This first implementation of a qudit PEA, on any platform, successfully retrieves any arbitrary phase with one ternary digit of precision.

quant-ph↗

arXiv2019

A quantum algorithm for evolving open quantum dynamics on quantum computing devices

Designing quantum algorithms for simulating quantum systems has seen enormous progress, yet few studies have been done to develop quantum algorithms for open quantum dynamics despite its importance in modeling the system-environment interaction found in most realistic physical models. In this work we propose and demonstrate a general quantum algorithm to evolve open quantum dynamics on quantum computing devices. The Kraus operators governing the time evolution can be converted into unitary matrices with minimal dilation guaranteed by the Sz.-Nagy theorem. This allows the evolution of the initial state through unitary quantum gates, while using significantly less resource than required by the conventional Stinespring dilation. We demonstrate the algorithm on an amplitude damping channel using the IBM Qiskit quantum simulator and the IBM Q 5 Tenerife quantum device. The proposed algorithm does not require particular models of dynamics or decomposition of the quantum channel, and thus can be easily generalized to other open quantum dynamical models.

quant-ph↗

arXiv2019

Context aware quantum simulation of a matrix stored in quantum memory

In this paper a storage method and a context-aware circuit simulation idea are presented for the sum of block diagonal matrices. Using the design technique for a generalized circuit for the Hamiltonian dynamics through the truncated series, we generalize the idea to (0-1) matrices and discuss the generalization for the real matrices. The presented circuit requires $O(n)$ number of quantum gates and yields the correct output with the success probability depending on the number of elements: for matrices with $poly(n)$, the success probability is $1/poly(n)$. Since the operations on the circuit are controlled by the data itself, the circuit can be considered as a context aware computing gadget. In addition, it can be used in variational quantum eigensolver and in the simulation of molecular Hamiltonians.

quant-ph↗

arXiv2019

Entanglement Classifier in Chemical Reactions

Ever since the appearance of the seminal work of Einstein, Podolsky and Rosen (The EPR-paradox), the phenomenon of entanglement, which features the essential difference between classical and quantum physics, has received wide theoretical and experimental attentions. Recently the desire to understand and create quantum entanglement between particles such as spins, photons, atoms and molecules is fueled by the development of quantum teleportation, quantum communication, quantum cryptography and quantum computation. Although most of the work has focused on showing that entanglement violates the famous Bell's inequality and its generalization for discrete measurements, few recent attempts focus on continuous measurement results. Here, we have developed a general practical inequality to test entanglement for continuous measurement results, particularly scattering of chemical reactions. After we explain how to implement this new inequality to classify entanglement in scattering experiments, we propose a specific chemical reaction to test the violation of this inequality. The method is general and could be used to classify entanglement for continuous measurement results.

quant-ph↗

arXiv2019

Quantum computing methods for electronic states of the water molecule

We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm based on the direct implementation of the Hamiltonian, direct measurement based on the implementation of the Hamiltonian and a specific variational quantum eigensolver, Pairwise VQE. After deriving the Hamiltonian using STO-3G basis, we first explain how each method works and then compare the simulation results in terms of gate complexity and the number of measurements for the ground state of the water molecule with different O-H bond lengths. Moreover, we present the analytical analyses of the error and the gate-complexity for each method. While the required number of qubits for each method is almost the same, the number of gates and the error vary a lot. In conclusion, among methods based on the phase estimation algorithm, the second order direct method provides the most efficient circuit implementations in terms of the gate complexity. With large scale quantum computation, the second order direct method seems to be better for large molecule systems. Moreover, Pairwise VQE serves the most practical method for near-term applications on the current available quantum computers. Finally the possibility of extending the calculation to excited states and resonances is discussed.

quant-ph↗

arXiv2018

Quantum Machine Learning for Electronic Structure Calculations

Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing quantum computing with machine learning for the intent of performing electronic structure calculations is a natural progression. Here we report a hybrid quantum algorithm employing a restricted Boltzmann machine to obtain accurate molecular potential energy surfaces. By exploiting a quantum algorithm to help optimize the underlying objective function, we obtained an efficient procedure for the calculation of the electronic ground state energy for a small molecule system. Our approach achieves high accuracy for the ground state energy for H$_2$, LiH, H$_2$O at a specific location on its potential energy surface with a finite basis set. With the future availability of larger-scale quantum computers, quantum machine learning techniques are set to become powerful tools to obtain accurate values for electronic structures.

quant-ph↗

arXiv2018

Double-excitation manifold's effect on exciton transfer dynamics and the efficiency of coherent light harvesting

The efficiency of natural light harvesting systems is largely determined by their ability to transfer excitations from the antenna to the energy trapping center before recombination. Exciton diffusion length similarly limits organic photovoltaics and demands bulk heterojunction architectures. Dark state protection, achieved by coherent coupling between subunits within the antenna, can significantly reduce radiative recombination and enhance the efficiency of energy trapping. In this work we extend the dark state concept to the double-excitation manifold by studying the dynamical flow of excitations. We show the lowest double-excitation state carries minimal oscillator strength but relaxation to this state from higher lying double excitations can be relatively rapid such that the lowest double excitation state can act as a dynamical dark state protecting excitation from radiative recombination. This mechanism is sensitive to topology and operates differently for chain and ring structures, while becoming more pronounced in both geometries when the size of the antenna increases. When the exciton-exciton annihilation (EEA) mechanism is considered, the double-excitation population is quickly depleted and the dynamics changes dramatically. However the efficiency and output power are still significantly different from those calculated using the single-excitation manifold alone, justifying the necessity of considering the double-excitation manifold. Remarkably, in certain scenarios, the EEA can even increase the overall light harvesting efficiency by bringing population down from the double-excitation dark states to the single-excitation manifold.

physics.chem-ph↗

arXiv2018

A Generalized Circuit for the Hamiltonian Dynamics Through the Truncated Series

In this paper, we present a method for the Hamiltonian simulation in the context of eigenvalue estimation problems which improves earlier results dealing with Hamiltonian simulation through the truncated Taylor series. In particular, we present a fixed-quantum circuit design for the simulation of the Hamiltonian dynamics, $H(t)$, through the truncated Taylor series method described by Berry et al. \cite{berry2015simulating}. The circuit is general and can be used to simulate any given matrix in the phase estimation algorithm by only changing the angle values of the quantum gates implementing the time variable $t$ in the series. The circuit complexity depends on the number of summation terms composing the Hamiltonian and requires $O(Ln)$ number of quantum gates for the simulation of a molecular Hamiltonian. Here, $n$ is the number of states of a spin orbital, and $L$ is the number of terms in the molecular Hamiltonian and generally bounded by $O(n^4)$. We also discuss how to use the circuit in adaptive processes and eigenvalue related problems along with a slight modified version of the iterative phase estimation algorithm. In addition, a simple divide and conquer method is presented for mapping a matrix which are not given as sums of unitary matrices into the circuit. The complexity of the circuit is directly related to the structure of the matrix and can be bounded by $O(poly(n))$ for a matrix with $poly(n)-$sparsity.

quant-ph↗

arXiv2018

Effects of Hawking radiation on the entropic uncertainty in a Schwarzschild space-time

Heisenberg uncertainty principle describes a basic restriction on observer's ability of precisely predicting the measurement for a pair of non-commuting observables, and virtually is at the core of quantum mechanics. We herein aim to study entropic uncertainty relation under the background of the Schwarzschild black hole and its control. Explicitly, we develop dynamical features of the measuring uncertainty via entropy in a practical model where a stationary particle interacts with its surrounding environment while another particle --- serving as a quantum memory reservoir --- undergoes freefall in the vicinity of the event horizon of the Schwarzschild space-time. It shows higher Hawking temperatures would give rise to an inflation of the entropic uncertainty on the measured particle. This is suggestive the measurement uncertainty is strongly correlated with degree of mixing present in the evolving particles. Additionally, based on information flow theory, we provide a physical interpretation for the observed dynamical behaviors related with the entropic uncertainty in such a realistic scenario. Finally, an efficient strategy is proposed to reduce the uncertainty by non-tracing-preserved operations. Therefore, our explorations may improve the understanding of the dynamic entropic uncertainty in a curved space-time, and illustrate predictions of quantum measurements in relativistic quantum information sciences.

quant-ph↗

arXiv2018

Quantum Annealing for Prime Factorization

We have developed a framework to convert an arbitrary integer factorization problem to an executable Ising model by first writing it as an optimization function and then transforming the k-bit coupling ($k\geq 3$) terms to quadratic terms using ancillary variables. The method is efficient and uses $\mathcal{O}(\text{log}^2(N))$ binary variables (qubits) for finding the factors of integer $N$. The method was tested using the D-Wave 2000Q for finding an embedding and determining the prime factors for a given composite number. As examples, we present quantum annealing results for factoring 15, 143, 59989, and 376289 using 4, 12, 59, and 94 logical qubits respectively. The method is general and could be used to factor larger numbers

quant-ph↗

arXiv2018

Canonical Schottky barrier heights of the transition metal dichalcogenide monolayers in contact with a metal

The transition metal dichalcogenide ($MX_{2}$, where $M$=Mo, W and $X$=S, Se, Te) monolayers are of high interest for semiconducting applications at the nanoscale level; this interest is due to both their direct band gaps and high charge mobilities. In this regard, an in-depth understating of the related Schottky barrier heights, associated with the incorporation of $MX_{2}$ sheets into novel low-dimensional metal-semiconductor junctions, is of crucial importance. Herein, we generate and provide analysis of the Schottky barrier heights behavior to account for the metal-induced gap states concept as its explanation. In particular, the present investigations concentrate on the estimation of the charge neutrality levels directly by employing the primary theoretical model, $i.e.$ the cell-averaged Green's function formalism combined the complex band structure technique. The results presented herein place charge neutrality levels in the vicinity of the mid-gap; this is in agreement with previous reports and analogous to the behavior of three-dimensional semiconductors. The calculated canonical Schottky barrier heights are also found to be in agreement with other computational and experimental values in cases where the difference between electronegativities of the semiconductor and metal contact is small. Moreover, the influence of the spin-orbit effects is herein considered and supports that Schottky barrier heights have metal-induced gap state-derived character, regardless whether spin-orbit coupling interactions are considered. The results presented within this report constitute a direct and vital verification of the importance of metal-induced gap states in explaining the behavior of observed Schottky barrier heights at $MX_{2}$-metal junctions.

cond-mat.mes-hall↗

arXiv2018

Connecting bright and dark states through accidental degeneracy caused by lack of symmetry

Coupled excitonic structures are found in natural and artificial light harvesting systems where optical transitions link different excitation manifolds. In systems with symmetry, some optical transitions are allowed, while others are forbidden. Here we examine an excitonic ring structure and identify an accidental degeneracy between two categories of double-excitation eigenstates with distinct symmetries and optical transition properties. To understand the accidental degeneracy, a complete selection rule between two arbitrary excitation manifolds is derived with a physically motivated proof. Remarkably, symmetry analysis shows the lack of certain symmetry elements in the Hamiltonian is responsible for this degeneracy, which is unique to rings with size N=4l+2 (l being an integer).

quant-ph↗

arXiv2017

Dark states and delocalization: competing effects of quantum coherence on the efficiency of light harvesting systems

Natural light harvesting systems exploit electronic coupling of identical chromophores to generate efficient and robust excitation transfer and conversion. Dark states created by strong coupling between chromophores in the antenna structure can significantly reduce radiative recombination and enhance energy conversion efficiency. Increasing the number of the chromophores increases the number of dark states and the associated enhanced energy conversion efficiency, yet also delocalizes excitations away from the trapping center and reduces the energy conversion rate. Therefore, a competition between dark state protection and delocalization must be considered when designing the optimal size of a light harvesting system. In this study, we explore the two competing mechanisms in a chain-structured antenna and show that dark state protection is the dominant mechanism, with an intriguing dependence on the parity of the number of chromophores. This dependence is linked to the exciton distribution among eigenstates which is strongly affected by the coupling strength between chromophores and the temperature. Combining these findings, we propose that increasing the coupling strength between the chromophores can significantly increase the power output of the light harvesting system.

physics.chem-ph↗

arXiv2017

Efficient optimization of perturbative gadgets

Perturbative gadgets are general techniques for reducing many-body spin interactions to two-body ones using perturbation theory. This allows for potential realization of effective many-body interactions using more physically viable two-body ones. In parallel with prior work (arXiv:1311.2555 [quant-ph]), here we consider minimizing the physical resource required for implementing the gadgets initially proposed by Kempe, Kitaev and Regev (arXiv:quant-ph/0406180) and later generalized by Jordan and Farhi (arXiv:0802.1874v4). The main innovation of our result is a set of methods that efficiently compute tight upper bounds to errors in the perturbation theory. We show that in cases where the terms in the target Hamiltonian commute, the bounds produced by our algorithm are sharp for arbitrary order perturbation theory. We provide numerics which show orders of magnitudes improvement over gadget constructions based on trivial upper bounds for the error term in the perturbation series. We also discuss further improvement of our result by adopting the Schrieffer-Wolff formalism of perturbation theory and supplement our observation with numerical results.

quant-ph↗

arXiv2017

Accessing dark states optically through excitation-ferrying states

The efficiency of solar energy harvesting systems is largely determined by their ability to transfer excitations from the antenna to the energy trapping center before recombination. Dark state protection, achieved by coherent coupling between subunits in the antenna structure, can significantly reduce radiative recombination and enhance the efficiency of energy trapping. Because the dark states cannot be populated by optical transitions from the ground state, they are usually accessed through phononic relaxation from the bright states. In this study, we explore a novel way of connecting the dark states and the bright states via optical transitions. In a ring-like chromophore system inspired by natural photosynthetic antennae, the single-excitation bright state can be optically connected to the lowest energy single-excitation dark state through certain double-excitation states. We call such double-excitation states the ferry states and show that they are the result of accidental degeneracy between two categories of double-excitation states. We then mathematically prove that the ferry states are only available when N, the number of subunits on the ring, satisfies N=4l+2 (l being an integer). Numerical calculations confirm that the ferry states enhance the energy transfer power of our model, showing a significant energy transfer power spike at N=6 compared with smaller N values, even without phononic relaxation. The proposed mathematical theory for the ferry states is not restricted to this one particular system or numerical model. In fact, it is potentially applicable to any coherent optical system that adopts a ring-shaped chromophore arrangement. Beyond the ideal case, the ferry state mechanism also demonstrates robustness under weak phononic dissipation, weak site energy disorder, and large coupling strength disorder.

physics.chem-ph↗

arXiv2017

Kinetic Energy Density Functionals by Axiomatic Approach

An axiomatic approach is herein used to determine the physically acceptable forms for general $D$-dimensional kinetic energy density functionals (KEDF). The resulted expansion captures most of the known forms of one-point KEDFs. By statistically training the KEDF forms on a model problem of non-interacting kinetic energy in 1D (6 terms only), the mean relative accuracy for 1000 randomly generated potentials is found to be better than the standard KEDF by several orders of magnitudes. The accuracy improves with the number of occupied states and was found to be better than $10^{-4}$ for a system with four occupied states. Furthermore, we show that free fitting of the coefficients associated with known KEDFs approaches the exactly analytic values. The presented approach can open a new route to search for physically acceptable kinetic energy density functionals and provide an essential step towards more accurate large-scale orbital free density functional theory calculations.

physics.chem-ph↗

arXiv2017

Reduced work function of graphene by metal adatoms

In this paper, the work function of graphene doped by different metal adatoms and at different concentrations is investigated. Density functional theory is used to maximize the reduction of the work function. In general, the work function drops significantly before reaching saturation. For example in the case of Cs doping, the work function saturates at 2.05 eV with a modest 8 % doping. The adsorption of different concentrations on metal adatoms on graphene is also studied. Our calculations show that the adatoms prefer to relax at hollow sites. The transfer of electron from metallic dopants to the graphene for all the studied systems shifts the Fermi energy levels above the Dirac-point and the doped graphenes become metallic. The value of Fermi energy shifts depends on the type of metallic dopants and its concentrations. A detail analysis of the electronic structure in terms of band structure and density of states, absorption energy, and charge transfer for each adatom-graphene system is presented.

cond-mat.mtrl-sci↗