相关论文: Towards a fully size-consistent method of incremen…
Many-body eigenstates beyond the gaussian approximation can be constructed in terms of local integrals of motion (IOM), although their actual computation has been until now a daunting task. We present a new practical computation of IOMS…
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…
Atomic properties of $n=3$ states of the W$^{56+}$ $-$ W$^{61+}$ ions are systematically investigated through two state-of-the-art methods, namely, the second-order many-body perturbation theory, and the multi-configuration…
Concurrent multiscale methods play an important role in modeling and simulating materials with defects, aiming to achieve the balance between accuracy and efficiency. Atomistic-to-continuum (a/c) coupling methods, a typical class of…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
Fiber reinforced materials (FRMs) can be modeled as bi-phasic materials, where different constitutive behaviors are associated with different phases. The numerical study of FRMs through a full geometrical resolution of the two phases is…
Multimodal structures in the sampling density (e.g. two competing phases) can be a serious problem for traditional Markov Chain Monte Carlo (MCMC), because correct sampling of the different structures can only be guaranteed for infinite…
The dynamics of fermionic many-body systems is investigated in the framework of Boltzmann-Langevin (BL) stochastic one-body approaches. Within the recently introduced BLOB model, we examine the interplay between mean-field effects and…
Moir\'e superlattices host a rich variety of correlated topological states, including interaction-driven integer and fractional Chern insulators. A common approach to study interacting ground states at integer fillings is the Hartree-Fock…
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for…
We compute the ground-state binding energy of muonic $^9$Be in two ways: first, the fully perturbative treatment of the nuclear-size effect often employed in light systems, and second, an approach that accounts for the finite-nuclear-size…
A simple and efficient method to treat nuclear pairing correlations within a simple Hartree-Fock--plus-BCS description is proposed and discussed. It relies on the fact that the intensity of pairing correlations depends crucially on level…
We investigate particle production from coherent oscillation by using the method based on the Bogolyubov transformation. Especially, we study the case when the amplitude of the oscillation and also the coupling constants with the…
This paper presents a consistent computational framework for multiscale 1st order finite strain homogenization and stability analyses of rate-independent solids with periodic microstructures. Based on the principle of multiscale virtual…
Multiscale techniques have been widely shown to potentially overcome the limitation of homogenization schemes in representing the microscopic failure mechanisms in heterogeneous media as well as their influence on their structural response…
The accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment. In this work, we introduce a novel equation-of-motion (EOM)…
Mixture-of-Experts (MoE) is a promising way to scale up the learning capacity of large language models. It increases the number of parameters while keeping FLOPs nearly constant during inference through sparse activation. Yet, it still…
The Hartree-Fock-Bogoliubov approximation is very useful for treating both long- and short-range correlations in finite quantum fermion systems, but it must be extended in order to describe detailed spectroscopic properties. One problem is…
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…
Multiconfiguration Hartree-Fock (MCHF) and multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations are performed for the $2p^{5}~^{2}P^{o}$, $2p^4(^{3}P)3s~^{4}P$, $2p^4(^{3}P)3s~^{2}P$ and $2p^4(^{3}P)3p~^{4}S^o$ states of $^{19}$F~I to…