Related papers: Many-Body Basis Set Amelioration Method for Increm…
We investigate a multirate time step approach applied to decoupled methods in fluid and structure interaction(FSI) computation, where two different time steps are used for fluid and structure respectively. For illustration, the multirate…
Simulation of quantum systems promises to deliver physical and chemical predictions for the frontiers of technology. Unfortunately, the exact representation of these systems is plagued by the exponential growth of dimension with the number…
Multimodal Sentiment Analysis (MSA) is critical for human-computer interaction but faces challenges when the modalities are incomplete or missing. Existing methods often assume pre-defined missing modalities or fixed missing rates, limiting…
Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…
Variational quantum algorithms are considered one of the most promising methods for obtaining near-term quantum advantages; however, most of these algorithms are only expressed in the conventional quantum circuit scheme. The roadblock to…
Electronic structure calculations on small systems such as H$_2$, H$_2$O, LiH, and BeH$_2$ with chemical accuracy are still a challenge for the current generation of the noisy intermediate-scale quantum (NISQ) devices. One of the reasons is…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…
Although selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to the system size remains inherently…
We propose a mixed-configuration approximation based on single-band impurity solvers to efficiently study nonequilibrium multi-orbital systems at moderate computational cost. In this work, we merge the approach with the so-called auxiliary…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
We propose a multi-fidelity Bayesian optimization (MF-BO) framework that integrates computational fluid dynamics (CFD) evaluations with Gaussian-process surrogates to efficiently navigate the accuracy-cost trade-off induced by mesh…
Multimodal sentiment analysis (MSA) aims to understand human emotions by integrating information from multiple modalities, such as text, audio, and visual data. However, existing methods often suffer from spurious correlations both within…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
We propose a simple many-body based screening mixing strategy to considerably enhance the performance of the Bethe-Salpeter (BS) approach for prediction of excitation energies of molecular systems. This strategy enables us to nearly…
Materials with heterogeneous structures exhibit complex physical processes such as delamination, cracks, and plasticity, which require micromechanical parameters for understanding. However, identifying these parameters is challenging due to…
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…
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…
In this paper, we exploit the flexibility of multi-objective fitness functions, and the efficiency of the model structure selection ability of a standard genetic programming (GP) with the parameter estimation power of classical regression…
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…