相关论文: Dynamical simulations of carotenoid photoexcited s…

We describe our dynamical simulations of the excited states of the carotenoid, neurosporene, following its photoexcitation into the 'bright' (nominally $1^1B_u^+$) state. We employ the adaptive tDMRG method on the UV model of…

Configuration-interaction-type calculations on electronic and vibrational structure are often the method of choice for the reliable approximation of many-particle wave functions and energies. The exponential scaling, however, limits their…

Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular…

An exact diagonalization technique is used to investigate the low-lying excited polaron states in the Holstein model for the infinite one-dimensional lattice. For moderate values of the adiabatic ratio, a new and comprehensive picture,…

We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…

We study theoretically poly-diacetylene chains diluted in their monomer matrix. We employ the density-matrix renormalization group method (DMRG) on finite chains to calculate the ground state and low-lying excitations of the corresponding…

This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…

Excited state proton transfer is an ubiquitous phenomenon in biology and chemistry, spanning from the ultrafast reactions of photo-bases and acids to light-driven, enzymatic catalysis and photosynthesis. However, the simulation of such…

I present a density-matrix renormalization-group (DMRG) method for calculating dynamical properties and excited states in low-dimensional lattice quantum many-body systems. The method is based on an exact variational principle for dynamical…

We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…

We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…

We describe and extend the formalism of state-specific analytic density matrix renormalization group (DMRG) energy gradients, first used by Liu et al (J. Chem. Theor.Comput. 9, 4462 (2013)). We introduce a DMRG wavefunction maximum overlap…

The description of excited state dynamics in multichromophoric systems constitutes both a theoretical and experimental challenge in modern physical chemistry. An experimental protocol which can systematically characterize both coherent and…

Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…

We show that, in certain circumstances, exact excitation energies appear as locally site-independent (or flat) modes if one records the excitation spectrum of the effective Hamiltonian while sweeping through the lattice in the variational…

The exciton relaxation dynamics of photoexcited electronic states in poly($p$-phenylenevinylene) (PPV) are theoretically investigated within a coarse-grained model, in which both the exciton and nuclear degrees of freedom are treated…

One-dimensional (1D) linear nanostructures comprising sp-hybridized carbon atoms, as derivatives of the prototypical allotrope known as carbyne, are predicted to possess outstanding mechanical, thermal, and electronic properties. Despite…

Recently proposed non-adiabatic ring polymer molecular dynamics (NRPMD) approach has shown to provide accurate quantum dynamics by incorporating explicit electronic state descriptions and nuclear quantizations. Here, we present a rigorous…

Relaxation processes following light excitation in semiconductors are key in materials-based quantum technology applications. These processes are broadly studied in atomically thin transition metal dichalcogenides (TMDs),…

We study theoretically the simultaneous, photo-induced two-particle excitations of strongly correlated systems on the basis of the Hubbard model. Under certain conditions specified in this work, the corre- sponding transition probability is…