相关论文: Portably parallel construction of a CI wave functi…
A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff $\Lambda$. These are constructed from a model space containing determinants with energy relative to that of the most stable…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
In this paper, we develop a class of antisymmetrized geminal power configuration interaction (AGP-CI) wave functions that extend the AGP framework by incorporating inter-geminal correlations through a CI expansion. To make these…
Fast multipole methods (FMM) on distributed mem- ory have traditionally used a bulk-synchronous model of com- municating the local essential tree (LET) and overlapping it with computation of the local data. This could be perceived as an…
Overdecomposition has emerged as a powerful and sometimes essential technique in parallel programming. Many application domains or frameworks, including those based on adaptive mesh refinements, or tree codes use it. Charm++ is a parallel…
The ongoing convergence of HPC and cloud computing presents a fundamental challenge: HPC applications, designed for static and homogeneous supercomputers, are ill-suited for the dynamic, heterogeneous, and volatile nature of the cloud.…
Size extensivity, defined as the correct scaling of energy with system size, is a desirable property for any many-body method. Traditional CI methods are not size extensive hence the error increases as the system gets larger. Coupled…
Channel state information (CSI) at transmitter is crucial for massive MIMO downlink systems to achieve high spectrum and energy efficiency. Existing works have provided deep learning architectures for CSI feedback and recovery at the…
A reconfigurable pinching-antenna system (PASS) is presented, endowing pinching antennas (PAs) with both amplitude- and phase-controllable radiation beyond conventional implementations. To characterize this feature, a general and physically…
A new parallel computing framework has been developed to use with general-purpose radiation transport codes. The framework was implemented as a C++ module that uses MPI for message passing. The module is significantly independent of…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
We present efficient algorithms for using selected configuration interaction (sCI) trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC). These advancements, geared towards optimizing computational performance for…
We show that controllable inhomogeneous coupling between two-level systems and a common data bus provides a fast mechanism to produce multipartite entanglement. Our proposal combines resonant interactions and engineering of coupling…
The dynamic load-balancing framework in Charm++/AMPI, developed at the University of Illinois, is based on using processor virtualization to allow thread migration across processors. This framework has been successfully applied to many…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in previous work [Babbush et al., New…
The last few years have seen an increase in adoption of the cloud for running HPC applications. The pay-as-you-go cost model of these cloud resources has necessitated the development of specialized programming models and schedulers for HPC…
Construct, Merge, Solve and Adapt (CMSA) is a general hybrid metaheuristic for solving combinatorial optimization problems. At each iteration, CMSA (1) constructs feasible solutions to the tackled problem instance in a probabilistic way and…
A stochastic configuration interaction method based on evolutionary algorithm is designed as an affordable approximation to full configuration interaction (FCI). The algorithm comprises of initiation, propagation and termination steps,…