相关论文: On meeting Energy Balance Errors in Cosimulations
Energy-correction method is proposed as an addition to mainstream integrators for equations of motion of systems of classical spins. This solves the problem of non-conservation of energy in long computations and makes mainstream integrators…
Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical and material science disciplines. Transfer learning has proven effective in compensating for the lack in…
Nonequilibrium, ``fast switching'' estimates of equilibrium free energy differences, Delta F, are often plagued by poor convergence due to dissipation. We propose a method to improve these estimates by generating trajectories with reduced…
A new method is proposed to improve the numeri- cal simulation of time dependent problems when the initial and boundary data are not compatible. Unlike earlier methods limited to space dimension one, this method can be used for any space…
Noise in quantum hardware remains the biggest roadblock for the implementation of quantum computers. To fight the noise in the practical application of near-term quantum computers, instead of relying on quantum error correction which…
When simulators are energetically coupled in a co-simulation, residual energies alter the total energy of the full coupled system. This distorts the system dynamics, lowers the quality of the results, and can lead to instability. By using…
Many problems in astrophysics cover multiple orders of magnitude in spatial and temporal scales. While simulating systems that experience rapid changes in these conditions, it is essential to adapt the (time-) step size to capture the…
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a…
Energy system models require a large amount of technical and economic data, the quality of which significantly influences the reliability of the results. Some of the variables on the important data source ENTSO-E transparency platform, such…
Finding control fields (pulse sequences) that can compensate for the dispersion in the parameters governing the evolution of a quantum system is an important problem in coherent spectroscopy and quantum information processing. The use of…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Parallel multiphysics simulations often suffer from load imbalances originating from the applied coupling of algorithms with spatially and temporally varying workloads. It is thus desirable to minimize these imbalances to reduce the time to…
A parameter method is introduced in order to estimate the relationship among the various variables of a system in equilibrium, where the potential energy functions are incompletely known or the quantum mechanical calculations very…
The problem of mutual equilibration between two finite, identical quantum systems, A and B, prepared initially at different temperatures is elucidated. We show that the process of energy exchange between the two systems leads to accurate…
We perform an extrapolative analysis of "fast-growth" free-energy-difference (DF) estimates of a computer-modeled, fully-solvated ethane<->methanol transformation. The results suggest that extrapolation can greatly reduce the systematic…
Randomized experiments are the "gold standard" for estimating causal effects, yet often in practice, chance imbalances exist in covariate distributions between treatment groups. If covariate data are available before units are exposed to…
Systematic errors in quantum operations can be the dominating source of imperfection in achieving control over quantum systems. This problem, which has been well studied in nuclear magnetic resonance, can be addressed by replacing single…
Ensemble data assimilation is a problem in determining the most likely phase space trajectory of a model of an observed dynamical sys- tem as it receives inputs from measurements passing information to the model. Using methods developed in…
Keeping the electricity production in balance with the actual demand is becoming a difficult and expensive task in spite of an involvement of experienced human operators. This is due to the increasing complexity of the electric power grid…
In experimental control of quantum systems, the precision is often hindered by imperfect applied electronics that distort control pulses delivered to target quantum devices. To mitigate such error, the deconvolution method is commonly used…