Related papers: Tracking excited states in wave function optimizat…
The problem of optimal control of power distribution systems is becoming increasingly compelling due to the progressive penetration of distributed energy resources in this specific layer of the electrical infrastructure. Distribution…
Vibrational wavepacket dynamics in the ground (X) and excited (B) electronic states of iodine under impulsive-pump/broadband-probe excitation are revisited. A method for accurate chirp correction, necessary to determine the zero time for…
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the calculation of excited-state wavefunctions and energies. We…
Computation of electronic spectra is one of the most important applications of methods capturing static electron correlation, including complete-active-space self-consistent field (CASSCF) and post-CASSCF theories. Performance of these…
We discuss a method of numerically identifying exact energy eigenstates for a finite system, whose form can then be obtained analytically. We demonstrate our method by identifying and deriving exact analytic expressions for several excited…
This work presents the formalism and implementation of excited state nuclear forces within density functional linear response theory (TDDFT) using a plane wave basis set. An implicit differentiation technique is developed for computing…
We present a scheme to perform an iterative variational optimization with infinite projected entangled-pair states (iPEPS), a tensor network ansatz for a two-dimensional wave function in the thermodynamic limit, to compute the ground state…
We integrate a discrete vortex method with complex network analysis to strategize dynamic stall mitigation over a pitching airfoil with active flow control. The objective is to inform actuator placement and timing to introduce control…
An efficient computational algorithm to implement a local operator approach to partitioning electronic energy in general molecular systems is presented. This approach, which rigorously defines the electronic energy on any subsystem within a…
Mobility edge transitions from localized to extended states have been observed in two and three dimensional systems, for which sound theoretical explanations have also been derived. One-dimensional lattice models have failed to predict…
We study the energy spectrum of a system of localized states coupled to a 2D electron gas in strong magnetic field. If the energy levels of localized states are close to the electron energy in the plane, the system exhibits a kind of…
Based on the MPS formalism, we introduce an ansatz for capturing excited states in finite systems with open boundary conditions, providing a very efficient method for computing, e.g., the spectral gap of quantum spin chains. This method can…
Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…
The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet, as well as a quartet state. This coupling facilitates…
We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…
We study the quantum self-organization of a few interacting particles with strong short-range interactions. The physical system is modeled via a 2D Hubbard square lattice model, with a nearest-neighbor interaction term of strength U and a…
Understanding the excitation spectrum in two-dimensional quantum many-body systems has long been a challenging task. We present an approach by introducing an excitation ansatz based on an infinite matrix product state (MPS) on a helix…
We introduce a new variant of the complete active space second-order perturbation theory (CASPT2) method that performs similarly to multistate CASPT2 (MS-CASPT2) in regions of the potential energy surface where the electronic states are…
The use of combinatorial optimization algorithms has contributed substantially to the major progress that has occurred in recent years in the understanding of the physics of disordered systems, such as the random-field Ising model. While…
A novel fast multi-impulse optimization method for long-duration perturbed orbit rendezvous is proposed. First, based on the analytically estimated impulses, the terminal rendezvous deviation with precise dynamics model can be predicted.…