相关论文: Performance of a one-parameter correlation factor …

Some methods for the convergence acceleration of the M{\o}ller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by…

An interesting question in physics is how the correlation energy of atoms evolves upon forming a solid. Here, we address this problem for a specific case of double-layer FeSe. We used many-body wavefunction-based quantum Monte Carlo (QMC)…

We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on…

The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic…

Fast-charging of lithium-ion batteries is essential for electric vehicle adoption, but aggressive charging can accelerate its degradation and create safety risks. This study investigates a control framework that coordinates charging current…

We consider a fermionic system for which there exist a single-reference configuration-interaction (CI) expansion of the ground state wave function that converges, albeit not necessarily rapidly, with respect to excitation number. We show…

The correlation between electrons in different quantum wires is expected to affect the electronic properties of quantum electron-electron biwire systems. Here, we use the variational Monte Carlo method to study the ground-state properties…

The need for suitable many or infinite fermion correlation functions to describe some low dimensional strongly correlated systems is discussed. This is linked to the need for a correlated basis, in which the ground state may be postive…

Certain classes of strongly correlated systems promise high thermopower efficiency, but a full understanding of correlation effects on the Seebeck coefficient is lacking. This is partly due to limitations of Boltzmann-type approaches. One…

The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…

The magnetic dipole and electric quadrupole hyperfine constants of Aluminium ($^{27}Al$) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) methods. Effects of electron correlations are…

Electron-electron correlation forms the basis of difficulties encountered in many-body physics. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in the correlation. In an…

A power constrained sensor network that consists of multiple sensor nodes and a fusion center (FC) is considered, where the goal is to estimate a random parameter of interest. In contrast to the distributed framework, the sensor nodes may…

In the present work, the cluster radioactivity preformation probability Pc in the scheme of NpNn for the effective number of the valence particles (holes) in trans-lead nuclei has been systematically investigated. This quantity has been…

This paper presents an integrated control strategy for optimal fast charging and active thermal management of Lithium-ion batteries in extreme ambient temperatures, striking a balance between charging speed and battery health. A…

We test the Transient Time Correlation Function (TTCF) method to compute nonequilibrium transport coefficients, highlighting its conceptual and practical difference from the standard time-average approach. While time averages extract…

This paper presents a new approach to combine cross-correlation functions. The combination is based on a maximum-likelihood approach and uses a non-linear combination scheme. It can be effective for radial-velocity analysis of multi-order…

Entanglement may be considered a resource for quantum-information processing, as the origin of robust and universal equilibrium behaviour, but also as a limit to the validity of an effective potential approach, in which the influence of…

Single-center two-electron integration is an important core technology in ab initio calculation of atomic and molecular structures. Therefore, this paper reviews and optimizes the method of Zhao et al., and draws a conclusion: Because this…

Highly flexible Jastrow factors have found significant use in stochastic electronic structure methods such as variational Monte Carlo (VMC) and diffusion Monte Carlo, as well as in quantum chemical transcorrelated (TC) approaches, which…