相关论文: Time-dependent multiconfiguration self-consistent-…

Periodically driven systems provide a novel route to control the topology of quantum materials. In particular, Floquet theory allows an effective band description of periodically-driven systems through the Floquet Hamiltonian. Here, we…

The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger…

We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-electron correlation effects. We combine the recently formulated…

Modular multilevel converters (MMCs) are widely used in the design of modern high-voltage direct current (HVdc) transmission system. High-fidelity dynamic models of MMCs-based HVdc system require small simulation time step and can be…

Out-of-time-order correlators (OTOCs) have been proposed as sensitive probes for chaos in interacting quantum systems. They exhibit a characteristic classical exponential growth, but saturate beyond the so-called scrambling or Ehrenfest…

Time-dependent fixed-time control is a cost-effective control method that is widely employed at signalized intersections in numerous countries. Existing optimization models rely on traditional delay models with specific assumptions…

We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…

In this paper, we focus on the numerical simulation of phase separation about macromolecule microsphere composite (MMC) hydrogel. The model equation is based on Time-Dependent Ginzburg-Landau (TDGL) equation with reticular free energy. We…

In this work we present a coupled-cluster theory for the propagation of multireference electronic systems initiating at general quantum mechanical states. Our formalism is based on the infinitesimal analysis of modified cluster operators,…

The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…

We consider a coupled system of Schr\"odinger equations, arising in quantum mechanics via the so-called time-dependent self-consistent field method. Using Wigner transformation techniques we study the corresponding classical limit dynamics…

We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…

We present a numerical implementation of the gauge-invariant time-dependent configuration interaction singles (TDCIS) method [Appl. Sci. 8, 433 (2018)] for three-dimensional atoms. In our implementation, orbital-like quantity called channel…

We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…

We have developed a new time propagation method, time-dependent adaptive sampling configuration interaction (TD-ASCI), to describe the dynamics of a strongly correlated system. We employ the short iterative Lanczos (SIL) method as the…

We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We…

We compare the accuracy of two cluster extensions of Dynamical Mean-Field Theory in describing d-wave superconductors, using as a reference model a saddle-point t-J model which can be solved exactly in the thermodynamic limit and at the…

We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wavefunction as a product of a marginal and a conditional…

We theoretically investigate an electric-field-driven system of charged spheres as a primitive model of concentrated electrolytes under an applied electric field. First, we provide a unified formulation for the stochastic charge and density…

Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the…