The accurate computation of Hamiltonian ground, excited and thermal states on quantum computers stands to impact many problems in the physical and computer sciences, from quantum simulation to ...machine learning. Given the challenges posed in constructing large-scale quantum computers, these tasks should be carried out in a resource-efficient way. In this regard, existing techniques based on phase estimation or variational algorithms display potential disadvantages; phase estimation requires deep circuits with ancillae, that are hard to execute reliably without error correction, while variational algorithms, while flexible with respect to circuit depth, entail additional high-dimensional classical optimization. Here, we introduce the quantum imaginary time evolution and quantum Lanczos algorithms, which are analogues of classical algorithms for finding ground and excited states. Compared with their classical counterparts, they require exponentially less space and time per iteration, and can be implemented without deep circuits and ancillae, or high-dimensional optimization. We furthermore discuss quantum imaginary time evolution as a subroutine to generate Gibbs averages through an analogue of minimally entangled typical thermal states. Finally, we demonstrate the potential of these algorithms via an implementation using exact classical emulation as well as through prototype circuits on the Rigetti quantum virtual machine and Aspen-1 quantum processing unit.The quantum imaginary time evolution and Lanczos algorithms offer a resource-efficient way to compute ground or excited states of target Hamiltonians on quantum computers. This offers promise for quantum simulation on near-term noisy devices.
Controlling thermal properties is central to many applications, such as thermoelectric energy conversion and the thermal management of integrated circuits. Progress has been made over the past decade ...by structuring materials at different length scales, but a clear relationship between structure size and thermal properties remains to be established. The main challenge comes from the unknown intrinsic spectral distribution of energy among heat carriers. Here, we experimentally measure this spectral distribution by probing quasi-ballistic transport near nanostructured heaters down to 30 nm using ultrafast optical spectroscopy. Our approach allows us to quantify up to 95% of the total spectral contribution to thermal conductivity from all phonon modes. The measurement agrees well with multiscale and first-principles-based simulations. We further demonstrate the direct construction of mean free path distributions. Our results provide a new fundamental understanding of thermal transport and will enable materials design in a rational way to achieve high performance.
Molecular crystals such as polyethylene are of intense interest as flexible thermal conductors, yet their intrinsic upper limits of thermal conductivity remain unknown. Here, we report a study of the ...vibrational properties and lattice thermal conductivity of a polyethylene molecular crystal using an ab initio approach that rigorously incorporates nuclear quantum motion and finite temperature effects. We obtain a thermal conductivity along the chain direction of around 160 W m^{-1} K^{-1} at room temperature, providing a firm upper bound for the thermal conductivity of this molecular crystal. Furthermore, we show that the inclusion of quantum nuclear effects significantly impacts the thermal conductivity by altering the phase space for three-phonon scattering. Our computational approach paves the way for ab initio studies and computational material discovery of molecular solids free of any adjustable parameters.
Recent works have demonstrated that daytime radiative cooling under direct sunlight can be achieved using multilayer thin films designed to emit in the infrared atmospheric transparency window while ...reflecting visible light. Here, we demonstrate that a polymer-coated fused silica mirror, as a near-ideal blackbody in the mid-infrared and near-ideal reflector in the solar spectrum, achieves radiative cooling below ambient air temperature under direct sunlight (8.2 °C) and at night (8.4 °C). Its performance exceeds that of a multilayer thin film stack fabricated using vacuum deposition methods by nearly 3 °C. Furthermore, we estimate the cooler has an average net cooling power of about 127 W m–2 during daytime at ambient temperature even considering the significant influence of external conduction and convection, more than twice that reported previously. Our work demonstrates that abundant materials and straightforward fabrication can be used to achieve daytime radiative cooling, advancing applications such as dry cooling of thermal power plants.
Coherent Phonon Heat Conduction in Superlattices Luckyanova, Maria N.; Garg, Jivtesh; Esfarjani, Keivan ...
Science (American Association for the Advancement of Science),
11/2012, Letnik:
338, Številka:
6109
Journal Article
Recenzirano
The control of heat conduction through the manipulation of phonons as coherent waves in solids is of fundamental interest and could also be exploited in applications, but coherent heat conduction has ...not been experimentally confirmed. We report the experimental observation of coherent heat conduction through the use of finite-thickness superlattices with varying numbers of periods. The measured thermal conductivity increased linearly with increasing total superlattice thickness over a temperature range from 30 to 150 kelvin, which is consistent with a coherent phonon heat conduction process. First-principles and Green's function-based simulations further support this coherent transport model. Accessing the coherent heat conduction regime opens a new venue for phonon engineering for an array of applications.
Nanocrystalline thermoelectric materials based on Si have long been of interest because Si is earth-abundant, inexpensive, and non-toxic. However, a poor understanding of phonon grain boundary ...scattering and its effect on thermal conductivity has impeded efforts to improve the thermoelectric figure of merit. Here, we report an ab-initio based computational study of thermal transport in nanocrystalline Si-based materials using a variance-reduced Monte Carlo method with the full phonon dispersion and intrinsic lifetimes from first-principles as input. By fitting the transmission profile of grain boundaries, we obtain excellent agreement with experimental thermal conductivity of nanocrystalline Si Wang et al. Nano Letters 11, 2206 (2011). Based on these calculations, we examine phonon transport in nanocrystalline SiGe alloys with ab-initio electron-phonon scattering rates. Our calculations show that low energy phonons still transport substantial amounts of heat in these materials, despite scattering by electron-phonon interactions, due to the high transmission of phonons at grain boundaries, and thus improvements in ZT are still possible by disrupting these modes. This work demonstrates the important insights into phonon transport that can be obtained using ab-initio based Monte Carlo simulations in complex nanostructured materials.
Heat conduction in graphite has been studied for decades because of its exceptionally large thermal anisotropy. While the bulk thermal conductivities along the in-plane and cross-plane directions are ...well-known, less understood are the microscopic properties of the thermal phonons responsible for heat conduction. In particular, recent experimental and computational works indicate that the average phonon mean free path (MFP) along the c-axis is considerably larger than that estimated by kinetic theory, but the distribution of MFPs remains unknown. Here, we report the first quantitative measurements of c-axis phonon MFP spectra in graphite at a variety of temperatures using time-domain thermoreflectance measurements of graphite flakes with variable thickness. Our results indicate that c-axis phonon MFPs have values of a few hundred nanometers at room temperature and a much narrower distribution than in isotropic crystals. At low temperatures, phonon scattering is dominated by grain boundaries separating crystalline regions of different rotational orientation. Our study provides important new insights into heat transport and phonon scattering mechanisms in graphite and other anisotropic van der Waals solids.
The thermal transport properties of oriented polymers are of fundamental and practical interest. High thermal conductivities ( ≳ 50 Wm
K
) have recently been reported in disentangled ultra-high ...molecular weight polyethylene (UHMWPE) films, considerably exceeding prior reported values for oriented films. However, conflicting explanations have been proposed for the microscopic origin of the high thermal conductivity. Here, we report a characterization of the thermal conductivity and mean free path accumulation function of disentangled UHMWPE films (draw ratio ~200) using cryogenic steady-state thermal conductivity measurements and transient grating spectroscopy. We observe a marked dependence of the thermal conductivity on grating period over temperatures from 30-300 K. Considering this observation, cryogenic bulk thermal conductivity measurements, and analysis using an anisotropic Debye model, we conclude that longitudinal atomic vibrations with mean free paths around 400 nanometers are the primary heat carriers, and that the high thermal conductivity for draw ratio ≳ 150 arises from the enlargement of extended crystals with drawing. The mean free paths appear to remain limited by the extended crystal dimensions, suggesting that the upper limit of thermal conductivity of disentangled UHMWPE films has not yet been realized.
Thermal phonon transport at length scales comparable to mean free paths is governed by the Boltzmann equation, which is challenging to solve due to its high dimensionality. Here, we present an ...analytical Green's function for the frequency-dependent, multidimensional Boltzmann equation under the relaxation-time approximation. The new analytical solution is valid from diffusive to ballistic transport regimes and rigorously includes frequency dependence of phonon properties. We demonstrate that our result enables simple closed-form solutions for a number of multidimensional problems for which the only prior solution methods have been computationally expensive numerical simulations.
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