arXiv subjects

Manas Sajjan

Publications and source records attributed to Manas Sajjan.

32 records · Page 2Linked to original sources

arXiv2023

Physics inspired quantum simulation of resonating valence bond states -- a prototypical template for a spin-liquid ground state

Spin-liquids -- an emergent, exotic collective phase of matter -- have garnered enormous attention in recent years. While experimentally, many prospective candidates have been proposed and realized, theoretically modeling real materials that display such behavior may pose serious challenges due to the inherently high correlation content of emergent phases. Over the last few decades, the second-quantum revolution has been the harbinger of a novel computational paradigm capable of initiating a foundational evolution in computational physics. In this report, we strive to use the power of the latter to study a prototypical model -- a spin-$\frac{1}{2}$-unit cell of a Kagome anti-ferromagnet. Extended lattices of such unit cells are known to possess a magnetically disordered spin-liquid ground state. We employ robust classical numerical techniques like Density-Matrix Renormalization Group (DMRG) to identify the nature of the ground state through a matrix-product state (MPS) formulation. We subsequently use the gained insight to construct an auxillary hamiltonian with reduced measurables and also design an ansatz that is modular and gate efficient. With robust error-mitigation strategies, we are able to demonstrate that the said ansatz is capable of accurately representing the target ground state even on a real IBMQ backend within $1\%$ accuracy in energy. Since the protocol is linearly scaling $O(n)$ in the number of unit cells, gate requirements, and the number of measurements, it is straightforwardly extendable to larger Kagome lattices which can pave the way for efficient construction of spin-liquid ground states on a quantum device.

cond-mat.str-el↗

arXiv2023

Møller-Plesset Perturbation Theory Calculations on Quantum Devices

Accurate electronic structure calculations might be one of the most anticipated applications of quantum computing.The recent landscape of quantum simulations within the Hartree-Fock approximation raises the prospect of substantial theory and hardware developments in this context.Here we propose a general quantum circuit for Møller-Plesset perturbation theory (MPPT) calculations, which is a popular and powerful post-Hartree-Fock method widly harnessed in solving electronic structure problems. MPPT improves on the Hartree-Fock method by including electron correlation effects wherewith Rayleigh-Schrodinger perturbation theory. Given the Hartree-Fock results, the proposed circuit is designed to estimate the second order energy corrections with MPPT methods. In addition to demonstration of the theoretical scheme, the proposed circuit is further employed to calculate the second order energy correction for the ground state of Helium atom, and the total error rate is around 2.3%. Experiments on IBM 27-qubit quantum computers express the feasibility on near term quantum devices, and the capability to estimate the second order energy correction accurately. In imitation of the classical MPPT, our approach is non-heuristic, guaranteeing that all parameters in the circuit are directly determined by the given Hartree-Fock results. Moreover, the proposed circuit shows a potential quantum speedup comparing to the traditional MPPT calculations. Our work paves the way forward the implementation of more intricate post-Hartree-Fock methods on quantum hardware, enriching the toolkit solving electronic structure problems on quantum computing platforms.

quant-ph↗

arXiv2023

Foray into the topology of poly-bi-[8]-annulenylene

Analyzing phase transitions using the inherent geometrical attributes of a system has garnered enormous interest over the past few decades. The usual candidate often used for investigation is graphene -- the most celebrated material among the family of tri co-ordinated graphed lattices. We show in this report that other inhabitants of the family demonstrate equally admirable structural and functional properties that at its core are controlled by their topology. Two interesting members of the family are Cylooctatrene(COT) and COT-based polymer: poly-bi-[8]-annulenylene both in one and two dimensions that have been investigated by polymer chemists over a period of 50 years for its possible application in batteries exploiting its conducting properties. A single COT unit is demonstrated herein to exhibit topological solitons at sites of a broken bond similar to an open one-dimensional Su-Schrieffer-Heeger (SSH) chain. We observe that Poly-bi-[8]-annulenylene in 1D mimics two coupled SSH chains in the weak coupling limit thereby showing the presence of topological edge modes. In the strong coupling limit, we investigate the different parameter values of our system for which we observe zero energy modes. Further, the application of an external magnetic field and its effects on the band-flattening of the energy bands has also been studied. In 2D, poly-bi-[8]-annulenylene forms a square-octagon lattice which upon breaking time-reversal symmetry goes into a topological phase forming noise-resilient edge modes. We hope our analysis would pave the way for synthesizing such topological materials and exploiting their properties for promising applications in optoelectronics, photovoltaics, and renewable energy sources.

cond-mat.mtrl-sci↗

arXiv2023

Imaginary components of out-of-time correlators and information scrambling for navigating the learning landscape of a quantum machine learning model

We introduce and analytically illustrate that hitherto unexplored imaginary components of out-of-time correlators can provide unprecedented insight into the information scrambling capacity of a graph neural network. Furthermore, we demonstrate that it can be related to conventional measures of correlation like quantum mutual information and rigorously establish the inherent mathematical bounds (both upper and lower bound) jointly shared by such seemingly disparate quantities. To consolidate the geometrical ramifications of such bounds during the dynamical evolution of training we thereafter construct an emergent convex space. This newly designed space offers much surprising information including the saturation of lower bound by the trained network even for physical systems of large sizes, transference, and quantitative mirroring of spin correlation from the simulated physical system across phase boundaries as desirable features within the latent sub-units of the network (even though the latent units are directly oblivious to the simulated physical system) and the ability of the network to distinguish exotic spin connectivity(volume-law vs area law). Such an analysis demystifies the training of quantum machine learning models by unraveling how quantum information is scrambled through such a network introducing correlation surreptitiously among its constituent sub-systems and open a window into the underlying physical mechanism behind the emulative ability of the model.

quant-ph↗

arXiv2022

Hamiltonian learning from time dynamics using variational algorithms

The Hamiltonian of a quantum system governs the dynamics of the system via the Schrodinger equation. In this paper, the Hamiltonian is reconstructed in the Pauli basis using measurables on random states forming a time series dataset. The time propagation is implemented through Trotterization and optimized variationally with gradients computed on the quantum circuit. We validate our output by reproducing the dynamics of unseen observables on a randomly chosen state not used for the optimization. Unlike the existing techniques that try and exploit the structure/properties of the Hamiltonian, our scheme is general and provides freedom with regard to what observables or initial states can be used while still remaining efficient with regard to implementation. We extend our protocol to doing quantum state learning where we solve the reverse problem of doing state learning given time series data of observables generated against several Hamiltonian dynamics. We show results on Hamiltonians involving XX, ZZ couplings along with transverse field Ising Hamiltonians and propose an analytical method for the learning of Hamiltonians consisting of generators of the SU(3) group. This paper is likely to pave the way toward using Hamiltonian learning for time series prediction within the context of quantum machine learning algorithms.

quant-ph↗

arXiv2022

Dimensionality reduction with variational encoders based on subsystem purification

Efficient methods for encoding and compression are likely to pave way towards the problem of efficient trainability on higher dimensional Hilbert spaces overcoming issues of barren plateaus. Here we propose an alternative approach to variational autoencoders to reduce the dimensionality of states represented in higher dimensional Hilbert spaces. To this end we build a variational based autoencoder circuit that takes as input a dataset and optimizes the parameters of Parameterized Quantum Circuit (PQC) ansatz to produce an output state that can be represented as tensor product of 2 subsystems by minimizing Tr(ρ^2). The output of this circuit is passed through a series of controlled swap gates and measurements to output a state with half the number of qubits while retaining the features of the starting state, in the same spirit as any dimension reduction technique used in classical algorithms. The output obtained is used for supervised learning to guarantee the working of the encoding procedure thus developed. We make use of Bars and Stripes dataset (BAS) for an 8x8 grid to create efficient encoding states and report a classification accuracy of 95% on the same. Thus the demonstrated example shows a proof for the working of the method in reducing states represented in large Hilbert spaces while maintaining the features required for any further machine learning algorithm that follow.

quant-ph↗

arXiv2022

Magnetic Phases of Spatially-Modulated Spin-1 Chains in Rydberg Excitons: Classical and Quantum Simulations

In this work, we study the magnetic phases of a spatially-modulated chain of spin-1 Rydberg excitons. Using the Density Matrix Renormalization Group (DMRG) technique we study various magnetic and topologically nontrivial phases using both single-particle properties like local magnetization and quantum entropy as well as many-body ones like pair-wise Néel and long-range string correlations. In particular, we investigate the emergence and robustness of Haldane phase, a topological phase of anti-ferromagnetic spin-1 chains. Further, we devise a hybrid quantum algorithm employing Restricted Boltzmann Machine to simulate the ground state of such a system which shows very good agreement with the results of exact diagonalization (ED) and DMRG.

cond-mat.mtrl-sci↗

arXiv2022

Quantum Machine Learning for Chemistry and Physics

Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In the recent years, it is safe to conclude that ML and its close cousin deep learning (DL) have ushered unprecedented developments in all areas of physical sciences especially chemistry. Not only the classical variants of ML , even those trainable on near-term quantum hardwares have been developed with promising outcomes. Such algorithms have revolutionzed material design and performance of photo-voltaics, electronic structure calculations of ground and excited states of correlated matter, computation of force-fields and potential energy surfaces informing chemical reaction dynamics, reactivity inspired rational strategies of drug designing and even classification of phases of matter with accurate identification of emergent criticality. In this review we shall explicate a subset of such topics and delineate the contributions made by both classical and quantum computing enhanced machine learning algorithms over the past few years. We shall not only present a brief overview of the well-known techniques but also highlight their learning strategies using statistical physical insight. The objective of the review is to not only to foster exposition to the aforesaid techniques but also to empower and promote cross-pollination among future-research in all areas of chemistry which can benefit from ML and in turn can potentially accelerate the growth of such algorithms.

physics.chem-ph↗

arXiv2022

Variational Approach to Quantum State Tomography based on Maximal Entropy Formalism

Quantum state tomography is an integral part of quantum computation and offers the starting point for the validation of various quantum devices. One of the central tasks in the field of state tomography is to reconstruct with high fidelity, the quantum states of a quantum system. From an experiment on a real quantum device, one can obtain the mean measurement values of different operators. With such a data as input, in this report we employ the maximal entropy formalism to construct the least biased mixed quantum state that is consistent with the given set of expectation values. Even though in principle, the reported formalism is quite general and should work for an arbitrary set of observables, in practice we shall demonstrate the efficacy of the algorithm on an informationally complete (IC) set of Hermitian operators. Such a set possesses the advantage of uniquely specifying a single quantum state from which the experimental measurements have been sampled and hence renders the rare opportunity to not only construct a least-biased quantum state but even replicate the exact state prepared experimentally within a preset tolerance. The primary workhorse of the algorithm is re-constructing an energy function which we designate as the effective Hamiltonian of the system, and parameterizing it with Lagrange multipliers, according to the formalism of maximal entropy. These parameters are thereafter optimized variationally so that the reconstructed quantum state of the system converges to the true quantum state within an error threshold. To this end, we employ a parameterized quantum circuit and a hybrid quantum-classical variational algorithm to obtain such a target state making our recipe easily implementable on a near-term quantum device.

quant-ph↗

arXiv2021

Variational quantum circuits to prepare low energy symmetry states

We explore how to build quantum circuits that compute the lowest energy state corresponding to a given Hamiltonian within a Symmetry subspace by explicitly encoding it into the circuit. We create an explicit unitary and a variationally trained unitary that maps any vector output by ansatz A(~α) from a defined subspace to a vector in the symmetry space. The parameters are trained varitionally to minimize the energy thus keeping the output within the labelled symmetry value. The method was tested for a spin XXZ hamiltonian using rotation and reflection symmetry and H2 hamiltonian within S_z = 0 subspace using S^2 symmetry. We have found the variationally trained unitary surprisingly giving very good results with very low depth circuits and can thus be used to prepare symmetry states within near term quantum computers.

quant-ph↗

arXiv2021

Quantum Machine-Learning for Eigenstate Filtration in Two-Dimensional Materials

Quantum machine learning algorithms have emerged to be a promising alternative to their classical counterparts as they leverage the power of quantum computers. Such algorithms have been developed to solve problems like electronic structure calculations of molecular systems and spin models in magnetic systems. However the discussion in all these recipes focus specifically on targeting the ground state. Herein we demonstrate a quantum algorithm that can filter any energy eigenstate of the system based on either symmetry properties or on a predefined choice of the user. The work horse of our technique is a shallow neural network encoding the desired state of the system with the amplitude computed by sampling the Gibbs- Boltzmann distribution using a quantum circuit and the phase information obtained classically from the non-linear activation of a separate set of neurons. We show that the resource requirements of our algorithm is strictly quadratic. To demonstrate its efficacy, we use state-filtration in monolayer transition metal-dichalcogenides which are hitherto unexplored in any flavor of quantum simulations. We implement our algorithm not only on quantum simulators but also on actual IBM-Q quantum devices and show good agreement with the results procured from conventional electronic structure calculations. We thus expect our protocol to provide a new alternative in exploring band-structures of exquisite materials to usual electronic structure methods or machine learning techniques which are implementable solely on a classical computer

physics.chem-ph↗

arXiv2021

Statistical correlation between quantum entanglement and spin-orbit coupling in crossed beam molecular dynamics

Non-classical features like interference is already being harnessed to control the output of chemical reactions. However quantum entanglement which is an equally enigmatic many-body quantum correlation can also be used as a powerful resource yet have eluded explicit attention. In this report, we propose an experimental scheme under the crossed beam molecular dynamical setup, with the F+HD reaction, aiming to study the possible influence of entanglement within reactant pairs on the angular features of the product distribution. The aforesaid reaction has garnered interest recently as an unusual horseshoe shape pattern in the product (HF) distribution was observed, which has been attributed to the coupling of spin and orbital degrees of freedom. We propose an experimental scheme aiming to study the possible influence of entanglement on the necessity for the inclusion of such spin-orbit characteristics, under circumstances wherein the existence of entanglement and spin-orbit interaction is simultaneously detectable. We further numerically simulate the attainable results highlighting specific patterns corresponding to various possibilities. Such studies if extended can provide unforeseen mechanistic insight in analogous reactions too from the lens of quantum information.

quant-ph↗

arXiv2021

Implementation of Quantum Machine Learning for Electronic Structure Calculations of Periodic Systems on Quantum Computing Devices

Quantum machine learning algorithms, the extensions of machine learning to quantum regimes, are believed to be more powerful as they leverage the power of quantum properties. Quantum machine learning methods have been employed to solve quantum many-body systems and have demonstrated accurate electronic structure calculations of lattice models, molecular systems, and recently periodic systems. A hybrid approach using restricted Boltzmann machines and a quantum algorithm to obtain the probability distribution that can be optimized classically is a promising method due to its efficiency and ease of implementation. Here we implement the benchmark test of the hybrid quantum machine learning on the IBM-Q quantum computer to calculate the electronic structure of typical 2-dimensional crystal structures: hexagonal-Boron Nitride and graphene. The band structures of these systems calculated using the hybrid quantum machine learning are in good agreement with those obtained by the conventional electronic structure calculation. This benchmark result implies that the hybrid quantum machine learning, empowered by quantum computers, could provide a new way of calculating the electronic structures of quantum many-body systems.

physics.comp-ph↗

arXiv2021

Manipulating phonons of a trapped-ion system using optical tweezers

We propose an experimental architecture where an array of optical tweezers affords site-dependent control over the confining potential of a conventional radio-frequency ion trap. The site-dependent control enables programmable manipulation of phonon modes of ions, with many potential applications in quantum information processing (QIP) and thermodynamics. We describe protocols for programming the array of optical tweezers to attain a set of target phonon modes with high accuracy. We propose applications of such controls in simulating quantum thermodynamics of a particle of programmable effective mass via Jarzynski's equality and improving the efficiency of sympathetic cooling and quantum logic gates in a multi-species ion system of disparate masses. We discuss the required optical parameters in a realistic ion trap system and potential adverse effects of optical tweezers in QIP. Our scheme extends the utility of trapped-ions as a platform for quantum computation and simulation.

quant-ph↗