相关论文: Direct Mapping Hidden Excited State Interaction Pa…
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…
Electronic excited states are central to a vast array of physical and chemical phenomena, yet accurate and efficient methods for preparing them on quantum devices remain challenging and comparatively underexplored. We introduce a general…
The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent…
Full Multiple Spawning offers an in principle exact framework for excited-state dynamics, where nuclear wavefunctions in different electronic states are represented by a set of coupled trajectory basis functions that follow classical…
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…
This work presents a first time accurate calculation of the magnetic dipole hyperfine structure constants for the ground state and some low-lying excited states of Pb$^+$. By comparing different levels of approximation with experimental…
Solving excited states is a challenging task for interacting systems. For one-dimensional critical systems, however, excited states can be directly accessed from the eigenvectors of the local effective Hamiltonian that is constructed from…
We generalize the Aufbau suppressed coupled cluster formalism into the realm of doubly excited states by deriving, implementing, and testing a wave function initialization strategy that allows the zeroth order wave function to match the…
The analysis on stability and bifurcations in the macroscopic dynamics exhibited by the system of two coupled large populations comprised of $N$ stochastic excitable units each is performed by studying an approximate system, obtained by…
Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or be…
Active systems, which are driven out of equilibrium by local non-conservative forces, exhibit unique behaviors and structures with potential utility for the design of novel materials. An important and difficult challenge along the path…
At the heart of systems chemistry lies the idea that supramolecular interactions can give rise to complex and unexpected collective states that emerge on a fundamentally different lengthscale to that of the interactions themselves. While in…
Many-body long-range interacting systems can remain approximately in a quasi-stationary state far-from-thermodynamic equilibrium. These states are typically characterized by a pair of counter-propagating density clusters, or by a single…
The structures of the ground and excited states of Be-11 were studied with a microscopic method of antisymmetrized molecular dynamics. The theoretical results reproduce the abnormal parity of the ground state and predict various kinds of…
The dependence of the dynamics of open quantum systems upon initial correlations between the system and environment is an utterly important yet poorly understood subject. For technical convenience most prior studies assume factorizable…
Adiabatic quantum computation (AQC), which is particularly useful for combinatorial optimization, becomes more powerful by using excited states, instead of ground states. However, the excited-state AQC is prone to errors due to dissipation.…
In this work, we revisited the idea of using the coupled-cluster ground state formalism to target excited states. Our main focus was targeting doubly excited states and double core hole states. Typical equation-of-motion (EOM) approaches…
Under certain conditions we prove the existence of a steady-state transport regime for interacting mesoscopic systems coupled to reservoirs (leads). The partitioning and partition-free scenarios are treated on an equal footing. Our…
The kinetics of an initially undercooled solid-liquid melt is studied by means of a generalized Phase Field model, which describes the dynamics of an ordering non-conserved field phi (e.g. solid-liquid order parameter) coupled to a…
A wide variety of dissipative state preparation schemes suffer from a basic time-entanglement tradeoff: the more entangled the steady state, the slower the relaxation to the steady state. Here, we show how a minimal kind of adaptive…