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DOE OSTI2012

Theoretical Study of the Inverting Mechanism in a Processive Cellobiohydrolase with Quantum Mechanical Calculations

The Hypocrea jecorina Family 6 cellobiohydrolase (Cel6A) is one of most efficient enzymes for cellulose deconstruction to soluble sugars and is thus of significant current interest for the growing biofuels industry. Cel6A is known to hydrolyze b(1,4)-glycosidic linkages in cellulose via an inverting mechanism, but there are still questions that remain regarding the role of water and the catalytic base. Here we study the inverting, single displacement, hydrolytic reaction mechanism in Cel6A using density functional theory (DFT) calculations. The computational model used to follow the reaction is a truncated active site model with several explicit waters based on structural studies of H. jecorina Cel6A. Proposed mechanisms are evaluated with several density functionals. From our calculations, the role of the water in nucleophilic attack on the anomeric carbon, and the roles of several residues in the active site loops are elucidated explicitly for the first time. We also apply quantum mechanical calculations to understand the proton transfer reaction which completes the catalytic cycle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Continuous-time Monte Carlo renormalization group

We implement the Monte Carlo renormalization group approach in the continuous-time Monte Carlo simulation of a quantum system. In this work, we demonstrate numerically the emergent isotropy between space and time at large distances for the systems that exhibit Lorentz invariance at quantum criticality. Here, this allows us to estimate accurately the sound velocity for these quantum systems. $\textit{Q}$-state Potts models in one and two space dimensions are used to illustrate the method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Anisotropic elliptical dichroism and influence of imperfection of circular polarization upon anisotropic circular dichroism

In spite of the importance of anisotropic circular dichroism, in practice, it is difficult to get rid of the artifacts that arise from the imperfection of the circular polarization. Undesirable linear dichroism, interference of two orthogonal polarization states, and linear birefringence prevent us from making accurate measurements. We propose a theoretical method for evaluating the contributions of the first two, which are thought to be the main artifacts when specimens are not thick enough. Using the time-dependent perturbation theory and taking into account the direction of light propagation toward an orientationally fixed molecule, we formulated the transition probability of systems perturbed by arbitrarily polarized light and the absorption difference associated with two kinds of polarized light. We also formulated, as an extension of the dissymmetry factor of circular dichroism, a newly defined dissymmetry factor associated with two arbitrary polarization states. Furthermore, we considered a mixed-state of photon ensemble in which polarization states distribute at a certain width around a certain average. Although the purity of polarization and ellipticity does not correspond immediately, by considering the mixed state it is possible to treat them consistently. We used quantum statistical mechanics to describe the absorption difference for two kinds of photon ensembles and applied the consequent formula to examine the reported experimental results of single-molecule chiroptical responses under discussion in the recent past. The artifacts are theoretically suggested to be sensitive to the incident direction of elliptically polarized light and to the oriented systems, the ellipticity, and the orientation of ellipse. The mixed state has little, if any, effect when the polarization state distribution is narrow.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2011

A charged particle in a homogeneous magnetic field accelerated by a time-periodic Aharonov-Bohm flux

We consider a nonrelativistic quantum charged particle moving on a plane under the influence of a uniform magnetic field and driven by a periodically time-dependent Aharonov-Bohm flux. We observe an acceleration effect in the case when the Aharonov-Bohm flux depends on time as a sinusoidal function whose frequency is in resonance with the cyclotron frequency. In particular, the energy of the particle increases linearly for large times. An explicit formula for the acceleration rate is derived with the aid of the quantum averaging method, and then it is checked against a numerical solution and a very good agreement is found. - Highlights: > A nonrelativistic quantum charged particle on a plane. > A homogeneous magnetic field and a periodically time-dependent Aharonov-Bohm flux. > The quantum averaging method applied to a time-dependent system. > A resonance of the AB flux with the cyclotron frequency. > An acceleration with linearly increasing energy; a formula for the acceleration rate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Analog of Hamilton-Jacobi theory for the time-evolution operator

In this paper we develop an analog of Hamilton-Jacobi theory for the time-evolution operator of a quantum many-particle system. The theory offers a useful approach to develop approximations to the time-evolution operator, and also provides a unified framework and starting point for many well-known approximations to the time-evolution operator. In the important special case of periodically driven systems at stroboscopic times, we find relatively simple equations for the coupling constants of the Floquet Hamiltonian, where a straightforward truncation of the couplings leads to a powerful class of approximations. Using our theory, we construct a flow chart that illustrates the connection between various common approximations, which also highlights some missing connections and associated approximation schemes. These missing connections turn out to imply an analytically accessible approximation that is the “inverse” of a rotating frame approximation and thus has a range of validity complementary to it. Here, we numerically test the various methods on the one-dimensional Ising model to confirm the ranges of validity that one would expect from the approximations used. The theory provides a map of the relations between the growing number of approximations for the time-evolution operator. We describe these relations in a table showing the limitations and advantages of many common approximations, as well as the approximations introduced in this paper.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Mixed-state entanglement and information recovery in thermalized states and evaporating black holes

We study the universal behavior of quantum information-theoretic quantities in thermalized isolated quantum many-body systems and evaporating black holes. In particular, we study a genuine mixed-state entanglement measure called the logarithmic negativity, other correlation measures including the Renyi negativities and the mutual information, and a signature of multipartite entanglement called the reflected entropy. We also probe the feasibility of recovering quantum information from subsystems of a thermalized quantum many-body system or from the radiation of an evaporating black hole, using quantities such as relative entropy and Petz map fidelity. A recently developed technique called the equilibrium approximation allows us to probe these quantities at finite temperature. We find striking qualitative differences from the infinite temperature case, which has been the topic of previous studies using Haar-random states. In particular, we find regimes where the logarithmic negativity is extensive but the mutual information is sub-extensive, indicating a large amount of undistillable, bound entanglement in thermalized states. For evaporating black holes at finite temperature, both the logarithmic negativity and the Petz map fidelity reveal an important new time scale t b , which is earlier than the Page time t p by a finite fraction of the total evaporation time. We find that t b , as opposed to t p , is the time scale at which quantum entanglement between different parts of the radiation becomes extensive, and the fidelity of information recovery for a large diary thrown into the black hole starts to grow.

2D Gravity↗

DOE OSTI2015

Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory

We present a combined cavity quantum electrodynamics/ab initio electronic structure approach for simulating plasmon-molecule interactions in the time domain. The simple Jaynes-Cummings-type model Hamiltonian typically utilized in such simulations is replaced with one in which the molecular component of the coupled system is treated in a fully ab initio way, resulting in a computationally efficient description of general plasmon-molecule interactions. Mutual polarization effects are easily incorporated within a standard ground-state Hartree-Fock computation, and time-dependent simulations carry the same formal computational scaling as real-time time-dependent Hartree-Fock theory. As a proof of principle, we apply this generalized method to the emergence of a Fano-like resonance in coupled molecule-plasmon systems; this feature is quite sensitive to the nanoparticle-molecule separation and the orientation of the molecule relative to the polarization of the external electric field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

On the application of Floquet theorem in development of time-dependent Lindbladians

In this paper, the mathematical framework providing a description of completely positive and trace preserving dynamics of open quantum systems is addressed. Special case of time-dependent Lindbladian governed by periodic Hamiltonian is concerned. It is proven that appropriate trace preserving dynamical map of such periodically driven system may be constructed by application of Floquet theory. Appropriate Lindbladian and Markovian master equation in weak coupling regime and resulting dynamical map are constructed. Some examples of application of developed technique are given.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Disentangling spin-orbit coupling and local magnetism in a quasi-two-dimensional electron system

Quantum interference between time-reversed electron paths in two dimensions (2D) leads to the well-known weak localization correction to resistance. If spin-orbit coupling is present, the resistance correction is negative, termed weak antilocalization (WAL). Here, we report the observation of WAL coexisting with exchange coupling between itinerant electrons and localized magnetic moments. We use low-temperature magnetotransport measurements to investigate the quasi-two-dimensional, high-electron-density interface formed between SrTiO 3 and the antiferromagnetic Mott insulator NdTiO 3 . As the magnetic field angle is gradually tilted away from the sample normal, the data reveal the interplay between strong k-cubic Rashba-type spin-orbit coupling and a substantial magnetic exchange interaction from local magnetic regions. The resulting quantum corrections to the conduction are in excellent agreement with existing models and allow sensitive determination of the small magnetic moments (22 μ B on average), their magnetic anisotropy, and mutual coupling strength. Furthermore, this effect is expected to arise in other 2D magnetic materials systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Foundations of Quantum Mechanics: Derivation of a dissipative Schrödinger equation from first principles

Dissipation in Quantum Mechanics took some time to become a robust field of investigation after the birth of the field. The main issue hindering developments in the field is that the Quantization process was always tightly connected to the Hamiltonian formulation of Classical Mechanics. In this paper we present a quantization process that does not depend upon the Hamiltonian formulation of Classical Mechanics (although still departs from Classical Mechanics) and thus overcome the problem of finding, from first principles, a completely general Schrödinger equation encompassing dissipation. This generalized process of quantization is shown to be nothing but an extension of a more restricted version that is shown to produce the Schrödinger equation for Hamiltonian systems from first principles (even for Hamiltonian velocity dependent potential). - Highlights: • A Quantization process independent of the Hamiltonian formulation of quantum Mechanics is proposed. • This quantization method is applied to dissipative or absorptive systems. • A Dissipative Schrödinger equation is derived from first principles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Revealing structural involvement of chromophores in algal light harvesting complexes using symmetry-adapted perturbation theory

The attribution of quantum beats observed in the time-resolved spectroscopy of photosynthetic light-harvesting antennae to nontrivial quantum coherences has sparked a flurry of research activity beginning a decade ago. Even though investigations into the functional aspects of photosynthetic light-harvesting were supported by X-ray crystal structures, the non-covalent interactions between pigments and their local protein environment that drive such function has yet to be comprehensively explored. Using symmetry-adapted perturbation theory (SAPT), we have comprehensively determined the magnitude and compositions of these non-covalent interactions involving light-harvesting chromophores in two quintessential photosynthetic pigment-protein complexes — peridinin chlorophyll-a protein (PCP) from dinoflagellate Amphidinium carterae and phycocyanin 645 (PC645) from cryptophyte Chroomonas mesostigmatica. In PCP, the chlorophylls are dispersion-bound to the peridinins, which in turn are electrostatically anchored to the protein scaffold via their polar terminal rings. This might be an evolutionary design principle in which the relative orientation of the carotenoids towards the aqueous environment determines the arrangement of the other chromophores in carotenoid-based antennas. On the other hand, electrostatics dominate the non-covalent interactions in PC645. As a result, our ab initio simulations also suggest full protonation of the PC645 chromophores in physiological conditions, and that changes to their protonation states result in their participation as switches between folded and unfolded conformations.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2013

A table-top, repetitive pulsed magnet for nonlinear and ultrafast spectroscopy in high magnetic fields up to 30 T

We have developed a mini-coil pulsed magnet system with direct optical access, ideally suited for nonlinear and ultrafast spectroscopy studies of materials in high magnetic fields up to 30 T. The apparatus consists of a small coil in a liquid nitrogen cryostat coupled with a helium flow cryostat to provide sample temperatures down to below 10 K. Direct optical access to the sample is achieved with the use of easily interchangeable windows separated by a short distance of ∼135 mm on either side of the coupled cryostats with numerical apertures of 0.20 and 0.03 for measurements employing the Faraday geometry. As a demonstration, we performed time-resolved and time-integrated photoluminescence measurements as well as transmission measurements on InGaAs quantum wells.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

Some implications of signature-change in cosmological models of loop quantum gravity

Signature change at high density has been obtained as a possible consequence of deformed space-time structures in models of loop quantum gravity. This article provides a conceptual discussion of implications for cosmological scenarios, based on an application of mathematical results for mixed-type partial differential equations (the Tricomi problem). While the effective equations from which signature change has been derived are shown to be locally regular and therefore reliable, the underlying theory of loop quantum gravity may face several global problems in its semiclassical solutions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Differential geometric invariants for time-reversal symmetric Bloch-bundles: The “Real” case

Topological quantum systems subjected to an even (resp. odd) time-reversal symmetry can be classified by looking at the related “Real” (resp. “Quaternionic”) Bloch-bundles. If from one side the topological classification of these time-reversal vector bundle theories has been completely described in De Nittis and Gomi [J. Geom. Phys. 86, 303–338 (2014)] for the “Real” case and in De Nittis and Gomi [Commun. Math. Phys. 339, 1–55 (2015)] for the “Quaternionic” case, from the other side it seems that a classification in terms of differential geometric invariants is still missing in the literature. With this article and its companion [G. De Nittis and K. Gomi (unpublished)] we want to cover this gap. More precisely, we extend in an equivariant way the theory of connections on principal bundles and vector bundles endowed with a time-reversal symmetry. In the “Real” case we generalize the Chern-Weil theory and we show that the assignment of a “Real” connection, along with the related differential Chern class and its holonomy, suffices for the classification of “Real” vector bundles in low dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Fixed Depth Hamiltonian Simulation via Cartan Decomposition

Simulating quantum dynamics on classical computers is challenging for large systems due to the significant memory requirements. Simulation on quantum computers is a promising alternative, but fully optimizing quantum circuits to minimize limited quantum resources remains an open problem. In this study, we tackle this problem by presenting a constructive algorithm, based on Cartan decomposition of the Lie algebra generated by the Hamiltonian, which generates quantum circuits with time-independent depth. We highlight our algorithm for special classes of models, including Anderson localization in one-dimensional transverse field $\mathrm{XY}$ model, where $\mathscr{O}$(n 2 )-gate circuits naturally emerge. Compared to product formulas with significantly larger gate counts, our algorithm drastically improves simulation precision. In addition to providing exact circuits for a broad set of spin and fermionic models, our algorithm provides broad analytic and numerical insight into optimal Hamiltonian simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Kramers' degeneracy for open systems in thermal equilibrium

Kramers' degeneracy theorem underpins many interesting effects in quantum systems with time-reversal symmetry. We show that the generator of dynamics for Markovian open fermionic systems can exhibit an analogous degeneracy, protected by a combination of time-reversal symmetry and the microreversibility (detailed balance) property of systems at thermal equilibrium—the degeneracy is lifted if either condition is not met. We provide simple examples of this phenomenon and show that the degeneracy is reflected in the single-particle Green's functions. Furthermore, we show that certain experimental signatures of topological edge modes in open many-body systems can be protected by microreversibility in the same way. Our results highlight the importance of detailed balance in characterizing open topological matter.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Shortcuts to adiabaticity assisted by counterdiabatic Born–Oppenheimer dynamics

Shortcuts to adiabaticity (STA) provide control protocols to guide the dynamics of a quantum system through an adiabatic reference trajectory in an arbitrary prescheduled time. Designing STA proves challenging in complex quantum systems when the dynamics of the degrees of freedom span different time scales. Here, we introduce counterdiabatic Born–Oppenheimer dynamics (CBOD) as a framework to design STA in systems with a large separation of energy scales. CBOD exploits the Born–Oppenheimer approximation to separate the Hamiltonian into effective fast and slow degrees of freedom and calculate the corresponding counterdiabatic drivings for each sub-system. We show the validity of the CBOD technique via an example of coupled harmonic oscillators, which can be solved exactly for comparison, and further apply it to a system of two-charged particles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Test of Causal Nonlinear Quantum Mechanics by Ramsey Interferometry with a Trapped Ion

Quantum mechanics requires the time evolution of the wave function to be linear. While this feature has been associated with the preservation of causality, a consistent causal nonlinear theory was recently developed. Interestingly, this theory is unavoidably sensitive to the full physical spread of the wave function, rendering existing experimental tests for nonlinearities inapplicable. Here, in this work, using well-controlled motional superpositions of a trapped ion, we set a stringent limit of 5.4×10 –12 on the magnitude of the unitless scaling factor $\tilde{ε}_γ$ for the predicted causal nonlinear perturbation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗