Zobrazeno 1 - 10
of 913
pro vyhledávání: '"Liu, Wenjian"'
A very robust and efficient hybrid analytic-numerical Fock build, aMECP+aCOSx, has been developed for accelerating HF/DFT calculations. The essential idea is to extract those portions of the Fock matrix that can readily be evaluated analytically, so
Externí odkaz:
http://arxiv.org/abs/2411.01526
Milestoning is an accurate and efficient method for rare event kinetics calculations by constructing a continuous-time kinetic network connecting the reactant and product states. However, even with adequate sampling, its accuracy can also be limited
Externí odkaz:
http://arxiv.org/abs/2410.04486
Magnetic Weyl semimetals (WSM) have recently attracted much attention due to their potential in realizing strong anomalous Hall effects. Yet, how to design such systems remains unclear. Based on first-principles calculations, we show here that the fe
Externí odkaz:
http://arxiv.org/abs/2409.07727
As an approximation to SDSCI [static-dynamic-static (SDS) configuration interaction (CI), a minimal MRCI; Theor. Chem. Acc. 133, 1481 (2014)], SDSPT2 [Mol. Phys. 115, 2696 (2017)] is a CI-like multireference (MR) second-order perturbation theory (PT2
Externí odkaz:
http://arxiv.org/abs/2409.02367
Given a number of datasets for evaluating the performance of single reference methods for the low-lying excited states of closed-shell molecules, a comprehensive dataset for assessing the performance of multireference methods for the low-lying excite
Externí odkaz:
http://arxiv.org/abs/2409.00302
Autor:
Zhang, Ning, Liu, Wenjian
In parallel to the unified construction of relativistic Hamiltonians based solely on physical arguments [J. Chem. Phys. 160, 084111 (2024)], a unified implementation of relativistic wave function methods is achieved here via programming techniques (e
Externí odkaz:
http://arxiv.org/abs/2407.10479
In current AI era, users may request AI companies to delete their data from the training dataset due to the privacy concerns. As a model owner, retraining a model will consume significant computational resources. Therefore, machine unlearning is a ne
Externí odkaz:
http://arxiv.org/abs/2405.15662
In recent years, a type of topological semimetals (TSMs) that can host new fermions with high-fold degeneracy has attracted considerable interest. Among them, ones with chiral structrue particularly catch our attention. Such chiral high-fold degenera
Externí odkaz:
http://arxiv.org/abs/2404.17210
We present a reduction of Milestoning (ReM) algorithm to analyze the high-dimensional Milestoning kinetic network. The algorithm reduces the Milestoning network to low dimensions but preserves essential kinetic information, such as local residence ti
Externí odkaz:
http://arxiv.org/abs/2404.11007
As an optimal one-dimensional reaction coordinate, the committor function not only describes the probability of a trajectory initiated at a phase space point first reaching the product state before reaching the reactant state, but also preserves the
Externí odkaz:
http://arxiv.org/abs/2310.07280