Related papers: Toward more accurate adiabatic connection approach…
Transcorrelation (TC) techniques effectively enhance convergence rates in strongly correlated fermionic systems by embedding electron-electron cusp into the Jastrow factor of similarity transformations, yielding a non-Hermitian, yet…
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renormalization group (DMRG) algorithm. In the transcorrelation…
The multiconfiguration Dirac-Fock (MCDF) model uses a linear combination of Slater determinants to approximate the electronic $N$-body wave function of a relativistic molecular system, resulting in a coupled system of nonlinear eigenvalue…
We develop the theory justifying the application of the density-based basis-set correction (DBBSC) method to double-hybrid approximations in order to accelerate their basis convergence. We show that, for the oneparameter double hybrids…
Nonadiabatic corrections in molecules composed of a few atoms are considered. It is demonstrated that a systematic perturbative expansion around the adiabatic solution is possible, with the expansion parameter being the electron-nucleus…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
In this study, two different simple and intuitive semiempirical schemes for computing approximate non-adiabatic coupling vectors (NACVs) between the ground and excited electronic states are presented. The first approximation makes use of…
We formulate a rigorous method for calculating a nonadiabatic (frequency-dependent) exchange-correlation (XC) kernel required for correct description of both equilibrium and nonequilibrium properties of strongly correlated systems within…
We present a new class of non-adiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation potential. The approximations reproduce dynamical step and peak…
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…
Adiabatic theorem and non-adiabatic corrections have been widely applied in modern quantum technology. Recently, non-adiabatic linear response theory has been developed to probe the many-body correlations in closed systems. In this work, we…
A novel treatment of non-adiabatic couplings is proposed. The derivation starts from the long-known, but not well-known, fact that the wave function of the complete system of elctrons and nuclei can be written, without approximation, as a…
The goal of model reference adaptive control (MRAC) is to ensure that the trajectories of an unknown dynamical system track those of a given reference model. This is done by means of a feedback controller that adaptively changes its gains…
The adiabatic approximation in open systems is formulated through the effective Hamiltonian approach. By introducing an ancilla, we embed the open system dynamics into a non-Hermitian quantum dynamics of a composite system, the adiabatic…
The method of adiabatic elimination has been widely adopted in quantum optics in the past several decades. In the study of cavity-based light-matter interactions, the bad-cavity limit is often encountered, where the damping rate of the…
Mild cognitive impairment (MCI) is a high-risk dementia condition which progresses to probable Alzheimer's disease (AD) at approximately 10% to 15% per year. Characterization of group-level differences between two subtypes of MCI - stable…
The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase Approximation (RPA) used in the adiabatic…
We propose a staggered mesh method for correlation energy calculations of periodic systems under the random phase approximation (RPA), which generalizes the recently developed staggered mesh method for periodic second order…
In recent years dynamical modelling has been provided with a range of breakthrough methods to perform exact Bayesian inference. However it is often computationally unfeasible to apply exact statistical methodologies in the context of large…
Dynamic functional connectivity (dFC) using resting-state functional magnetic resonance imaging (rs-fMRI) is an advanced technique for capturing the dynamic changes of neural activities, and can be very useful in the studies of brain…