相关论文: Self-consistent electron-THF cross sections derive…

We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is…

With the process of urbanization and the rapid growth of population, the issue of traffic congestion has become an increasingly critical concern. Intelligent transportation systems heavily rely on real-time and precise prediction algorithms…

For multilayer materials in thin substrate systems, interfacial failure is one of the most challenges. The traction-separation relations (TSR) quantitatively describe the mechanical behavior of a material interface undergoing openings,…

Electron spectrum of 2D and 3D antiferromagnetic metals is calculated with account of spin-fluctuation corrections within perturbation theory in the s-f exchange model. Effects of the interaction of conduction electrons with spin waves in…

A persistent challenge in machine learning for electronic-structure calculations is the sharp imbalance between abundant low-fidelity data like DFT or TDDFT results and the scarcity of high-fidelity data like many-body perturbation theory…

We review the description and modeling of transport phenomena among the electron systems coupled via scalar or vector photons. It consists of three parts. The first part is about scalar photons, i.e., Coulomb interactions. The second part…

We present an experimental and computational study of the nonlinear optical response of conduction electrons to intense terahertz (THz) electric field. Our observations (saturable absorption and an amplitude-dependent group refractive…

Coherent electron displacement is a conventional strategy for processing quantum information, as it enables to interconnect distinct sites in a network of atoms. The efficiency of the processing relies on the precise control of the…

We determine the localization threshold in a partially filled and orbitally degenerate model of correlated electrons. Particular emphasis is put on a non-integer band filling, when the system decomposes into the localized and the itinerant…

A simple expression for the conductance steps in the inelastic electron tunneling from spin excitations in a single magnetic atom adsorbed on a non-magnetic metal surfaces is derived. The inelastic coupling between the tunneling electron…

A previously developed multi-ion, two-stream Flux-Corrected Transport (FCT) hydrodynamic model for plasmasphere refilling has been extended to incorporate self-consistent electron temperature evolution. The past assumption of a constant…

A new compact modeling approach is presented which describes the full current-voltage (I-V) characteristic of high-performance (aggressively scaled-down) tunneling field-effect-transistors (TFETs) based on homojunction direct-bandgap…

We present a method to perform stability analysis of nonequilibrium fixed points appearing in self-consistent electron transport calculations. The nonequilibrium fixed points are given by the self-consistent solution of stationary,…

We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…

We develop a theoretical framework for electron transfer (ET) at graphene defects, treating the surface as a Dirac cone with a localized defect state coupled to a vibrational environment. Using a polaron transformation combined with a…

To assist the design of novel, highly efficient molecular junctions, a deep understanding of the precise charge transport mechanisms through these devices is of prime importance. In the present contribution, we describe a procedure to…

Temporally-shaped electron bunches at ultrafast time scales are foreseen to support an array of applications including the development of small-footprint accelerator-based coherent light sources or as probes for, e.g., ultrafast…

We report on an effort to study the connections between dynamics in simulated radio galaxy plasma flows and the properties of nonthermal electron populations carried in those flows. To do this we have introduced a new numerical scheme for…

In this paper, we demonstrate for the first time how the Integrated Finite Element Neural Network (I-FENN) framework, previously proposed by the authors, can efficiently simulate the entire loading history of non-local gradient damage…

Ultrafast thermal transport in low-dimensional materials challenges traditional diffusive models due to reduced scattering, strong electron-phonon coupling, and pronounced non-equilibrium effects. To address these complexities, we extend…