相关论文: Portably parallel construction of a CI wave functi…
In chemical reactions, the interplay between coherent evolution and dissipation is central to determining key properties such as the rate and yield. Of particular interest are cases where two potential energy surfaces cross at features…
An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…
Asynchronous Many-Task (AMT) runtime systems take advantage of multi-core architectures with light-weight threads, asynchronous executions, and smart scheduling. In this paper, we present the comparison of the AMT systems Charm++ and HPX…
Decarbonization provides new opportunities to plan energy systems for improved health, resilience, equity, and environmental outcomes, but challenges in siting and social acceptance of transition goals and targets threaten progress.…
The multi-resolution approximation (MRA) of Gaussian processes was recently proposed to conduct likelihood-based inference for massive spatial data sets. An advantage of the methodology is that it can be parallelized. We implemented the MRA…
Movable antennas (MAs) represent a promising paradigm to enhance the spatial degrees of freedom of conventional multi-antenna systems by dynamically adapting the positions of antenna elements within a designated transmit area. In…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…
We report an integrated platform for efficient second-order nonlinear interactions based on linearly uncoupled resonators and angular phase matching. The proposed architecture confines phase control to a limited section of the device,…
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected…
In recent years, quantum Ising machines have drawn a lot of attention, but due to physical implementation constraints, it has been difficult to achieve dense coupling, such as full coupling with sufficient spins to handle practical…
Tensor networks establish an adaptable framework for the emulation of quantum circuits. By partitioning exponentially large registers and gates into smaller tensors, this unlocks fast transformations through tensor algebra, and grants fine…
We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…
Classical Molecular Dynamics (MD) simulations provide insight on the properties of many soft-matter systems. In some situations it is interesting to model the creation of chemical bonds, a process that is not part of the MD framework. In…
Astrophysical and cosmological phenomena involve a large variety of physical processes, and can encompass an enormous range of scales. To effectively investigate these phenomena computationally, applications must similarly support modeling…
Cyber-Physical Production Systems (CPPS) are long-living and mechatronic systems, which include mechanics, electrics/electronics and software. The interdisciplinary nature combined with challenges and trends in the context of Industry 4.0…
This work is related to PHG (Parallel Hierarchical Grid). PHG is a toolbox for developing parallel adaptive finite element programs, which is under active development at the State Key Laboratory of Scientific and Engineering Computing. The…
This paper presents our work on designing a parallel platform for large-scale reservoir simulations. Detailed components, such as grid and linear solver, and data structures are introduced, which can serve as a guide to parallel reservoir…
In a recent Letter [Phys. Rev. Lett. 130, 246402 (2023)], Gleis, Li, and von Delft present an algorithm for expanding the bond dimension of a Matrix Product State wave function, giving accuracy similar to 2-site DMRG, but computationally…
We present our experience of porting the code used in the wave-packet convergent-close-coupling (WP-CCC) approach to run on NVIDIA V100 and AMD MI250X GPUs. The WP-CCC approach is a method used in the field of ion-atom collision physics to…
CPU-FPGA heterogeneous architectures are attracting ever-increasing attention in an attempt to advance computational capabilities and energy efficiency in today's datacenters. These architectures provide programmers with the ability to…