Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “quantum correlations”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Quantum Computing Algorithms and Applications for Coherent and Strongly Correlated Chemical Systems

This project advanced quantum algorithms, quantum information theory, strongly correlated electronic structure methods, molecular quantum materials, and exciton transport imaging in coherent condensed phase systems. Across the award period, the team developed new methods for open-quantum-system simulation, Hamiltonian learning, state tomography, reduced-density-matrix and contracted-quantum eigensolver approaches, and quantum diagnostics for device capability and openness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Spin-Correlated Radical Pairs as Quantum Sensors of Bidirectional ET Mechanisms in Photosystem I

Following light-generated electron transfer reactions in photosynthetic reaction center proteins, an entangled spin qubit (radical) pair is created. The exceptional sensitivity of entangled quantum spin states to weak magnetic interactions, structure, and local environments was used to monitor the directionality of electron transfer in Photosystem I (PSI). Electron paramagnetic resonance (EPR) spectra of radical pairs formed via each symmetric branch of cofactors, A or B, exhibit distinctive line shapes. By photochemical reduction and biochemical modification of PSI we created samples where the radical pair(s) from (1) only A branch, (2) only B branch, or (3) both A and B branches are detectable. These PSI samples were used to analyze the asymmetry of electron transfer as a function of temperature, freezing condition, and temperature cycling. The temperature dependency agrees with a dynamic model in which the conformational states of the protein regulate the directionality of electron transfer. High spectral resolution afforded by high-frequency (130 GHz) EPR, combined with extra resolution afforded by deuterated proteins, provides new mechanistic insight via structural and environmental sensitivity of the entangled electron spins of photogenerated radical pairs.

Poluektov, Oleg G.↗
DOE OSTI2025

Unraveling electronic correlations in warm dense quantum plasmas

The study of matter at extreme densities and temperatures has emerged as a highly active frontier at the interface of plasma physics, material science and quantum chemistry with relevance for planetary modeling and inertial confinement fusion. A particular feature of such warm dense matter is the complex interplay of Coulomb interactions, quantum effects, and thermal excitations, making its rigorous theoretical description challenging. Here, we demonstrate how ab initio path integral Monte Carlo simulations allow us to unravel this intricate interplay for the example of strongly compressed beryllium, focusing on two X-ray Thomson scattering data sets obtained at the National Ignition Facility. We find excellent agreement between simulation and experiment with a very high level of consistency between independent observations without the need for any empirical input parameters. Our results call into question previously used chemical models, with important implications for the interpretation of scattering experiments and radiation hydrodynamics simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A general quantum algorithm for open quantum dynamics demonstrated with the Fenna-Matthews-Olson complex

Using quantum algorithms to simulate complex physical processes and correlations in quantum matter has been a major direction of quantum computing research, towards the promise of a quantum advantage over classical approaches. In this work we develop a generalized quantum algorithm to simulate any dynamical process represented by either the operator sum representation or the Lindblad master equation. We then demonstrate the quantum algorithm by simulating the dynamics of the Fenna-Matthews-Olson (FMO) complex on the IBM QASM quantum simulator. This work represents a first demonstration of a quantum algorithm for open quantum dynamics with a moderately sophisticated dynamical process involving a realistic biological structure. We discuss the complexity of the quantum algorithm relative to the classical method for the same purpose, presenting a decisive query complexity advantage of the quantum approach based on the unique property of quantum measurement.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Condensed-matter ab initio approach for strongly correlated electrons: Application to a quantum spin liquid candidate

Recently, condensed-matter ab initio approaches to strongly correlated electrons confined in crystalline solids have been developed and applied to transition-metal oxides and molecular conductors. In this paper, an ab initio scheme based on constrained random phase approximations and localized Wannier orbitals is applied to a spin liquid candidate Na{sub 2}IrO{sub 3} and is shown to reproduce experimentally observed specific heat.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Complementarity of quantum discord and classically accessible information

The sum of the Holevo quantity (that bounds the capacity of quantum channels to transmit classical information about an observable) and the quantum discord (a measure of the quantumness of correlations of that observable) yields an observable-independent total given by the quantum mutual information. This split naturally delineates information about quantum systems accessible to observers – information that is redundantly transmitted by the environment – while showing that it is maximized for the quasi-classical pointer observable. Other observables are accessible only via correlations with the pointer observable. In addition, we prove an anti-symmetry property relating accessible information and discord. It shows that information becomes objective – accessible to many observers – only as quantum information is relegated to correlations with the global environment, and, therefore, locally inaccessible. Lastly, the resulting complementarity explains why, in a quantum Universe, we perceive objective classical reality while flagrantly quantum superpositions are out of reach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The relation between majorization theory and quantum information from entanglement monotones perspective

Entanglement has been studied extensively for understanding the mysteries of non-classical correlations between quantum systems. In the bipartite case, there are well known monotones for quantifying entanglement such as concurrence, relative entropy of entanglement (REE) and negativity, which cannot be increased via local operations. The study on these monotones has been a hot topic in quantum information [1-7] in order to understand the role of entanglement in this discipline. It can be observed that from any arbitrary quantum pure state a mixed state can obtained. A natural generalization of this observation would be to consider local operations classical communication (LOCC) transformations between general pure states of two parties. Although this question is a little more difficult, a complete solution has been developed using the mathematical framework of the majorization theory [8]. In this work, we analyze the relation between entanglement monotones concurrence and negativity with respect to majorization for general two-level quantum systems of two particles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Engineering correlated insulators in bilayer graphene with a remote Coulomb superlattice

Electron superlattices allow the engineering of correlated and topological quantum phenomena. The recent emergence of moiré superlattices in two-dimensional heterostructures has led to exciting discoveries related to quantum phenomena. However, the requirement for the moiré pattern poses stringent limitations, and its potential cannot be switched on and off. Here, in this study, we demonstrate remote engineering and on/off switching of correlated states in bilayer graphene. Employing a remote Coulomb superlattice realized by localized electrons in twisted bilayer WS 2 , we impose a Coulomb superlattice in the bilayer graphene with period and strength determined by the twisted bilayer WS 2 . When the remote superlattice is turned off, the two-dimensional electron gas in the bilayer graphene is described by a Fermi liquid. When it is turned on, correlated insulating states at both integer and fractional filling factors emerge. This approach enables in situ control of correlated quantum phenomena in two-dimensional materials hosting a two-dimensional electron gas.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Exchange and spin states in quantum dots under strong spatial correlations. Computer simulation by the Feynman path integral method

The fundamental laws in the behavior of electrons in model quantum dots that are caused by exchange and strong Coulomb correlations are studied. The ab initio path integral method is used to numerically simulate systems of two, three, four, and six interacting identical electrons confined in a three-dimensional spherical potential well with a parabolic confining potential against the background of thermal fluctuations. The temperature dependences of spin and collective spin magnetic susceptibility are calculated for model quantum dots of various spatial sizes. A basically exact procedure is proposed for taking into account the permutation symmetry and the spin state of electrons, which makes it possible to perform numerical calculations using modern computer facilities. The conditions of applicability of a virial energy estimator and its optimum form in exchange systems are determined. A correlation estimator of kinetic energy, which is an alternative to a basic estimator, is suggested. A fundamental relation between the kinetic energy of a quantum particle and the character of its virtual diffusion in imaginary time is demonstrated. The process of natural 'pairing' of electron spins during the compression of a quantum dot and cooling of a system is numerically reproduced in terms of path integrals. The temperature dependences of the spin magnetic susceptibility of electron pairs with a characteristic maximum caused by spin pairing are obtained.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗