Related papers: Adaptive multiconfigurational wave functions
The constructions of configuration interaction (CI) expansions from a matrix-product state (MPS) involves numerous matrix operations and the skillful sampling of important configurations when in a huge Hilbert space. In this work, we…
Invariant-based models for incompressible isotropic hyperelasticity are typically formulated as functions of the first and second invariants, $W = W(\bar{I}_1, \bar{I}_2)$. A widely used class of models employs separable representations of…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireference wave functions in large active spaces. We present a…
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…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
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…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate techniques available, and hence an…
A new approach is proposed to assess the reliability of the truncated wavefunction methods by estimating the deviation from the full configuration interaction (FCI) wavefunction. While typical multireference diagnostics compare some derived…
Composites are ideally suited to achieve desirable multifunctional effective properties since the best properties of different materials can be judiciously combined with designed microstructures. Here we establish cross-property relations…
The antisymmetrized geminal power (AGP) wave function has a long history and considerable conceptual appeal, but in many situations its accuracy is wanting. Here, we consider a form of configuration interaction (CI) based upon the AGP wave…
The concept of machine learning configuration interaction (MLCI) [J. Chem. Theory Comput. 2018, 14, 5739], where an artificial neural network (ANN) learns on the fly to select important configurations, is further developed so that accurate…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Mobile edge computing (MEC) and millimeter wave (mmWave) communications are capable of significantly reducing the network's delay and enhancing its capacity. In this paper we investigate a mmWave and device-to-device (D2D) assisted MEC…
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…
We present analytic gradients and derivative couplings for the simplest possible multireference configuration interaction method, CIS-1D, an electronic structure ansatz that includes all single excitations and one lone double excitation on…
We propose the concept of machine learning configuration interaction (MLCI) whereby an artificial neural network is trained on-the-fly to predict important new configurations in an iterative selected configuration interaction procedure. We…
We address the problem of fast time-varying channel estimation in millimeter-wave (mmWave) MIMO systems with imperfect channel state information (CSI) and facilitate efficient channel reconstruction. Specifically, leveraging the low-rank…