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We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
The heat capacity $\mathcal{C}$ of a given probe is a fundamental quantity that determines, among other properties, the maximum precision in temperature estimation. In turn, $\mathcal{C}$ is limited by a quadratic scaling with the number of…
The efficiency of small thermal machines is typically a fluctuating quantity. We here study the efficiency large deviation function of two exemplary quantum heat engines, the harmonic oscillator and the two-level Otto cycles. While the…
Quantization of energy is a quintessential characteristic of quantum systems. Here we analyze its effects on the operation of Otto cycle heat machines and show that energy quantization alone may alter and increase machine performance in…
Heat rectifiers are systems that conduct heat asymmetrically for forward and reversed temperature gradients. Here, we present an analytical study of heat rectification in linear quantum systems. We demonstrate that asymmetric heat currents…
The thermoelectric figure of merit ZT, which is defined using electrical conductivity, Seebeck coefficient, thermal conductivity, and absolute temperature T, has been widely used as a simple estimator of the conversion efficiency of a…
Quantum simulation has shown great potential in many fields due to its powerful computational capabilities. However, the limited fidelity can lead to a severe limitation on the number of gate operations, which requires us to find optimized…
We consider quantum heat engines that operate between nonequilibrium stationary reservoirs. We evaluate their maximum efficiency from the positivity of the entropy production and show that it can be expressed in terms of an effective…
A dynamical model of a highly efficient heat engine is proposed, where an applied temperature difference maintains the motion of particles around the circuit consisting of two asymmetric narrow channels, in one of which the current flows…
We analyze a heat engine based on a hot cavity connected via quantum wells to electronic reservoirs. We discuss the output power as well as the efficiency both in the linear and nonlinear regime. We find that the device delivers a large…
An importance sampling method based on Generalized Feynman-Kac method has been used to calculate the mean values of quantum observables from quantum correlation functions for many body systems both at zero and finite temperature.…
Accurate analytical and numerical modeling of multiscale systems is a daunting task. The need to properly resolve spatial and temporal scales spanning multiple orders of magnitude pushes the limits of both our theoretical models as well as…
Thermodynamic properties can be in principle derived from the partition function, which, in many-atom systems, is hard to evaluate as it involves a sum on the accessible microscopic states. Recently, the partition function has been computed…
Recent demonstrations on specialized benchmarks have reignited excitement for quantum computers, yet whether they can deliver an advantage for practical real-world problems remains an open question. Here, we show that probabilistic…
Non-equilibrium systems under temperature modulation are investigated in the light of the stochastic thermodynamics. We show that, for small amplitudes of the temperature oscillations, the heat flux behaves sinusoidally with time, a result…
Different economical configurations, due for instance to the relative cost of the fuel it consumes, can push a heat engine into operating whether at maximum efficiency or at maximum power produced. Any relevant design of such system hence…
The need to smoothly cover a computational domain of interest generically requires the adoption of several grids. To solve the problem of interest under this grid-structure one must ensure the suitable transfer of information among the…
The importance-sampling Monte Carlo algorithm appears to be the universally optimal solution to the problem of sampling the state space of statistical mechanical systems according to the relative importance of configurations for the…
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we consider the symmetry-adapted perturbation theory (SAPT)…
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…