Related papers: Time-dependent multiconfiguration self-consistent-…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in…
We present a new implementation of DMRG-based tailored coupled clusters method (TCCSD), which employs the domain-based local pair natural orbital approach (DLPNO-TCCSD). Compared to the previous LPNO version of the method, the new…
Time series motifs are used for discovering higher-order structures of time series data. Based on time series motifs, the motif embedding correlation field (MECF) is proposed to characterize higher-order temporal structures of dynamical…
Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
We discuss possible avenues to study fission dynamics starting from a time-dependent mean-field approach. Previous attempts to study fission dynamics using the time-dependent Hartree-Fock (TDHF) theory are analyzed. We argue that different…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
This study proposes a high-order multi-scale method tailored for time-dependent nonlinear thermo-electro-mechanical coupling problems of composite structures with highly spatial heterogeneity, which incorporate temperature-dependent…
The electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) have attracted much attention during the last decade. We show how a diagrammatic ab initio coupled cluster singles and doubles (CCSD) treatment paired…
TThe rapid expansion of inverter-based resources, such as wind and solar power plants, will significantly diminish the presence of conventional synchronous generators in fu-ture power grids with rich renewable energy sources. This…
The generator coordinate (GC) method is a variational approach to the quantum many-body problem in which interacting many-body wave functions are constructed as superpositions of (generally nonorthogonal) eigenstates of auxiliary…
Data-driven model predictive control has two key advantages over model-free methods: a potential for improved sample efficiency through model learning, and better performance as computational budget for planning increases. However, it is…
Spectral properties of the Hamiltonian function which characterizes a trapped ion are investigated. In order to study semiclassical dynamics of trapped ions, coherent state orbits are introduced as sub-manifolds of the quantum state space,…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
Controllable arrays of ions and ultra-cold atoms can simulate complex many-body phenomena and may provide insights into unsolved problems in modern science. To this end, experimentally feasible protocols for quantifying the buildup of…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
Microstructures forming during ternary eutectic directional solidification processes have significant influence on the macroscopic mechanical properties of metal alloys. For a realistic simulation, we use the well established…