相关论文: Self-Consistent Implementation of Kohn-Sham Adiaba…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…
We study the interplay of superconductivity and a wide spectrum of critical (multifractal) wave functions ("spectrum-wide quantum criticality," SWQC) in the one-dimensional Aubry-Andr\'e and power-law random-banded matrix models with…
This article presents an overview on recent progress in the theory of nonequilibrium Green functions (NEGF). NEGF, presently, are the only \textit{ab-initio} quantum approach that is able to study the dynamics of correlations for long times…
We study gauge symmetry breaking by adiabatic approximation in the adiabatic self-consistent collective coordinate (ASCC) method. In the previous study, we found that the gauge symmetry of the equation of collective submanifold is…
While transformer models have been highly successful, they are computationally inefficient. We observe that for each layer, the full width of the layer may be needed only for a small subset of tokens inside a batch and that the "effective"…
We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…
Self-consistent field theory (SCFT) is one of the useful methods to simulate phase separated structures of multi-component polymer systems. In this article, we propose an SCFT for semiflexible polymer melts, where the basic equations for…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
The Fermi effective theory of the weak interaction helped identify the structure of the electroweak sector of the Standard Model, and the chiral effective Lagrangian pointed towards QCD as the theory of the strong interactions. The Standard…
Conventional affine formation control (AFC) empowers a network of agents with flexible but collective motions - a potential which has not yet been exploited for large-scale swarms. One of the key bottlenecks lies in the design of an…
The adiabatic self-consistent collective coordinate (ASCC) method is a practical method for the description of large-amplitude collective motion in atomic nuclei with superfluidity and an advanced version of the adiabatic time-dependent…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
We develop a general framework for identifying phase reduced equations for finite populations of coupled oscillators that is valid far beyond the weak coupling approximation. This strategy represents a general extension of the theory from…
In density functional theory (DFT), the exchange-correlation functional can be exactly expressed by the adiabatic connection integral. It has been noticed that as lambda goes to infinity, the lambda^(-1) term in the expansion of W(lambda)…
The all-orders beta function is used to study disordered Dirac fermions in 2D. The generic strong coupling fixed `points' of anisotropic current-current interactions at large distances are actually isotropic manifolds corresponding to…
The variability in ECG readings influenced by individual patient characteristics has posed a considerable challenge to adopting automated ECG analysis in clinical settings. A novel feature fusion technique termed SACC (Self Attentive…
As generative artificial intelligence evolves, autonomous agent networks present a powerful paradigm for interactive covert communication. However, because agents dynamically update internal memories via environmental interactions, existing…