相关论文: Heat-bath Configuration Interaction: An efficient …
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
Building operations consume approximately 40% of global energy, with Heating, Ventilation, and Air Conditioning (HVAC) systems responsible for up to 50% of this consumption. As HVAC energy demands are expected to rise, optimising system…
The interactions between holes in the Hubbard model, in the low density, intermediate to strong coupling limit, are investigated by systematically improving mean field calculations. The Configuration Interaction basis set is constructed by…
This study introduces a novel minimalistic variational quantum ansatz inspired by algorithmic cooling principles. The proposed Heat Exchange algorithmic cooling ansatz (HE ansatz) facilitates efficient population redistribution without…
In the Ermak-McCammon algorithm for Brownian Dynamics, the hydrodynamic interactions (HI) between N spherical particles are described by a 3N x 3N diffusion tensor. This tensor has to be factorized at each timestep with a runtime of O(N^3),…
In a previous work (arXiv:2010.02027) we showed how the full configuration interaction (FCI) ground state energy can be obtained as a functional of an arbitrary reference wavefunction by means of a gradient descent or quasi-Newton…
Human-Object Interaction detection is a holistic visual recognition task that entails object detection as well as interaction classification. Previous works of HOI detection has been addressed by the various compositions of subset…
Model predictive control (MPC) strategies allow residential water heaters to shift load in response to dynamic price signals. Crucially, the performance of such strategies is sensitive to various algorithm design choices. In this work, we…
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…
This paper describes an intelligent management algorithm for an aggregate of domestic electric water heaters called to provide a demand response service. This algorithm is developed using Model Predictive Control. The model of the entire…
We present an accelerated algorithm for the solution of static Hamilton-Jacobi-Bellman equations related to optimal control problems. Our scheme is based on a classic policy iteration procedure, which is known to have superlinear…
Stochastic simulation methods can be applied successfully to model exact spatio-temporally resolved reaction-diffusion systems. However, in many cases, these methods can quickly become extremely computationally intensive with increasing…
The development of polynomial cost solvers for correlated quantum impurity models, with controllable errors, is a central challenge in quantum many-body physics, where these models find applications ranging from nano-science to the…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
Neutral uranium (U I) is a very difficult atom for theoretical calculations due to a large number of valence electrons, six, strong valence-valence and valence-core correlations, high density of states, and relativistic effects.…
Quantum-selected configuration interaction (QSCI) has emerged as a feasible approach for approximating electronic ground states on noisy quantum devices toward large-system demonstrations. In QSCI, Slater determinants are sampled from a…
This paper introduces a new platform to accelerate the modeling of complex aerothermochemical interactions in new turbomachines, turbo-reactors, to decarbonise chemical processes. While previous work has aerothermally demonstrated the…
Heat-bath algorithmic cooling (HBAC) provides algorithmic ways to improve the purity of quantum states. These techniques are complex iterative processes that change from each iteration to the next and this poses a significant challenge to…
The science of Human-Computer Interaction (HCI) is populated by isolated empirical findings, often tied to specific technologies, designs, and tasks. This paper proposes a formalization of user interaction observations (instead of user…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…