Related papers: Many-Body Basis Set Amelioration Method for Increm…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
We apply both distance-based (Jin and Matteson, 2017) and kernel-based (Pfister et al., 2016) mutual dependence measures to independent component analysis (ICA), and generalize dCovICA (Matteson and Tsay, 2017) to MDMICA, minimizing…
High-dimensional Bayesian inverse analysis (dim >> 100) is mostly unfeasible for computationally demanding, nonlinear physics-based high-fidelity (HF) models. Usually, the use of more efficient gradient-based inference schemes is impeded if…
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several independent implementations of MBD with varying degree of…
High-order bases provide major advantages over linear ones in terms of efficiency, as they provide (for the same physical model) higher accuracy for the same running time, and reliability, as they are less affected by locking artifacts and…
Multimodal image fusion effectively aggregates information from diverse modalities, with fused images playing a crucial role in vision systems. However, existing methods often neglect frequency-domain feature exploration and interactive…
We generate translationally invariant systems exhibiting many-body localization from All-Bands- Flat single particle lattice Hamiltonians dressed with suitable short-range many-body interactions. This phenomenon - dubbed Many-Body Flatband…
A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in general, the…
Fragmentation methods such as the many-body expansion (MBE) are a common strategy to model large systems by partitioning energies into a hierarchy of decreasingly significant contributions. The number of fragments required for chemical…
We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with full configuration interaction. We show that the MCCI…
To perform efficient many-body calculations in the framework of the exact diagonalization of the Hamiltonian one needs an appropriately tailored Fock basis built from the single-particle orbitals. The simplest way to compose the basis is to…
Neutral uranium (U I) is a very difficult atom for theoretical calculations due to a large number of valence electrons, six, strong valence-valence and valence-core correlations, high density of states, and relativistic effects.…
Interacting defect systems are ubiquitous in materials under realistic scenarios, yet gaining an atomic-level understanding of these systems from a computational perspective is challenging - it often demands substantial resources due to the…
We consider gradient descent and quasi-Newton algorithms to optimize the full configuration interaction (FCI) ground state wavefunction starting from an arbitrary reference state $|0 \rangle$. We show that the energies obtained along the…
The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalently to the electrons. Within the NEO framework, excited…
The many-body expansion (MBE) of energies of molecular clusters or solids offers a way to detect and analyze errors of theoretical methods that could go unnoticed if only the total energy of the system was considered. In this regard, the…
Whole-body control (WBC) has demonstrated significant advantages in complex interactive movements of high-dimensional robotic systems. However, when a robot is required to handle dynamic multi-contact combinations along a single kinematic…
We apply the configuration-interaction method to calculate the spectra of two-component Fermi systems in a harmonic trap, studying the convergence of the method at the unitary interaction limit. We find that for a fixed regularization of…
Highly accurate results for the homogeneous electron gas (HEG) have only been achieved to date within a diffusion Monte Carlo (DMC) framework. Here, we introduce a newly developed stochastic technique, Full Configuration Interaction Quantum…
Accurate frictional contact is critical in simulating the assembly of rod-like structures in the practical world, such as knots, hairs, flagella, and more. Due to their high geometric nonlinearity and elasticity, rod-on-rod contact remains…