Related papers: Pushing Configuration-Interaction to the Limit: To…
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…
In this paper, we investigate reconfigurable intelligent surface (RIS)-aided multiple-input-multiple-output (MIMO) OAC systems designed to emulate the fully-connected (FC) layer of a neural network (NN) via analog OAC, where the RIS and the…
We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the seniority number (i.e., the number of unpaired electrons)…
Three fully variational formulations of the complete-active space coupled-cluster (CASCC) method are derived. The formulations include the ability to approximate the model vectors by smooth manifolds, thereby opening up the possibility for…
Convolutional Neural Networks (CNNs) serve various applications with diverse performance and resource requirements. Model-aware CNN accelerators best address these diverse requirements. These accelerators usually combine multiple dedicated…
We present the numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A, 88, 023402 (2013)] for atoms driven by a strong linearly polarized laser pulse. The present…
The configuration interaction (CI) is a versatile wavefunction theory for interacting fermions but it involves an extremely long CI series. Using a symmetric tensor decomposition (STD) method, we convert the CI series into a compact and…
Since Mayer and Jensen employed the single-particle shell model to interpret the magic numbers, various microscopic nuclear models have been developed to study the nuclear force and structure. The confguration-interaction shell model…
This paper presents the Parallel Coupler for Multimodel Simulations (PCMS), a new GPU accelerated generalized coupling framework for coupling simulation codes on leadership class supercomputers. PCMS includes distributed control and field…
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…
We present a novel theoretical scheme for orbital relaxation in configuration interaction singles (CIS) based on a perturbative treatment of its electronic Hessian, whose analytical derivation is also established in this work. The proposed…
We introduce a family of methods for the full configuration interaction problem in quantum chemistry, based on the fast randomized iteration (FRI) framework [L.-H. Lim and J. Weare, SIAM Rev. 59, 547 (2017)]. These methods, which we term…
We develop a coarse grained (CG) approach for efficiently simulating calcium dynamics in the endoplasmic reticulum membrane based on a fine stochastic lattice gas model. By grouping neighboring microscopic sites together into CG cells and…
With the rapid advancement of metasurfaces and the increasing demand for programmable metasurfaces to simplify information systems, wave-based computation using metasurfaces has emerged as an attractive research topic. To facilitate the…
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more…
An efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in coordinate descent full configuration interaction~(CDFCI) to a…
We present a new approach to calculate excited states with the full configuration interaction quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure, instantaneously applied to the stochastically evolving…
Expression of the nucleon-nucleon Interaction to order $1/N_C$ in terms of Fermi Invariants allows a dynamical interpretation of the interaction and leads to a consistent construction of the associated interaction currents to order $1/N_C$.…
Conventional affine formation control (AFC) empowers a network of agents with flexible but collective motions - a potential which has not yet been exploited for large-scale swarms. One of the key bottlenecks lies in the design of an…
The coupling effects in multiphysics processes are often neglected in designing multiscale methods. The coupling may be described by a non-positive definite operator, which in turn brings significant challenges in multiscale simulations. In…