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Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
To predict the heat diffusion in a given region over time, it is often necessary to find the numerical solution for heat equation. With the techniques of discrete differential calculus, we propose two unconditional stable numerical schemes…
Previously, it has been shown that maximum-entropy models of immune-repertoire sequence can be used to determine a person's vaccination status. However, this approach has the drawback of requiring a computationally intensive method to…
We introduce a general technique to compute finite temperature electronic properties by a novel covariant formulation of the electronic partition function. By using a rigorous variational upper bound to the free energy we are led to the…
We describe an efficient algorithm to compute forces in quantum Monte Carlo using adjoint algorithmic differentiation. This allows us to apply the space warp coordinate transformation in differential form, and compute all the 3M force…
We present a new finite-temperature quantum Monte Carlo algorithm to compute imaginary-time Green functions for a single hole in the t-J model on non-frustrated lattices. Spectral functions are then obtained with the Maximum Entropy method.…
We present a scheme that utilizes an ion confined within a bi-dimensional trap to simulate a quantum Otto heat engine whose working substance is a two-level system. In this scheme, the electronic component of the ion (the two-level system)…
The XXX Heisenberg model is studied at finite temperature. The free energy is derived without recourse to Thermal Bethe Ansatz method and Quantum Transfer Matrix method. The result perfectly agrees with the free energy derived by Thermal…
We present a quantum algorithm for the microcanonical thermal pure quantum (TPQ) method, which has an advantage in evaluating thermodynamic quantities at finite temperatures, by combining with some recently developed techniques derived from…
Thermodynamic integration (TI) offers a rigorous method for estimating free-energy differences by integrating over a sequence of interpolating conformational ensembles. However, TI calculations are computationally expensive and typically…
For Hamiltonian systems, simulation algorithms that exactly conserve numerical energy or pseudo-energy have seen extensive investigation. Most available methods either require the iterative solution of nonlinear algebraic equations at each…
Dynamical quantum-cluster approaches, such as different cluster extensions of the dynamical mean-field theory (cluster DMFT) or the variational cluster approximation (VCA), combined with efficient cluster solvers, such as the quantum…
We estimate the heat conducted by a cluster of many small cavities. We show that the dominating heat is a sum, over the number of the cavities, of the heats generated by each cavity after interacting with each other. This interaction is…
We calculate the dependence of heat capacity of a free standing thin membrane on its thickness and temperature. A remarkable fact is that for a given temperature there exists a minimum in the dependence of the heat capacity on the…
It is well known that heat pumps, while being all limited by the same basic thermodynamic laws, may find realization on systems as "small" and "quantum" as a three-level maser. In order to quantitatively assess how the performance of these…
Quantum thermal machines offer promising platforms for exploring the fundamental limits of thermodynamics at the microscopic scale. The previous study demonstrated that the incorporation of a catalyst can significantly enhance the…
The optimal control of open quantum systems is a challenging task but has a key role in improving existing quantum information processing technologies. We introduce a general framework based on Reinforcement Learning to discover optimal…
Respecting the laws of thermodynamics is crucial for ensuring that numerical simulations of dynamical systems deliver physically relevant results. In this paper, we construct a structure-preserving and thermodynamically consistent finite…
Optimisation of heat engines at the micro-scale has applications in biological and artificial nano-technology, and stimulates theoretical research in non-equilibrium statistical physics. Here we consider non-interacting overdamped particles…
The development of novel quantum many-body computational algorithms relies on robust benchmarking. However, generating such benchmarks is often hindered by the massive computational resources required for exact diagonalization or quantum…