Related papers: Kinetic and potential components of the exact time…
The adiabatic theorem shows that the instantaneous eigenstate is a good approximation of the exact solution for a quantum system in adiabatic evolution. One may therefore expect that the geometric phase calculated by using the eigenstate…
We use an adiabatic approximation in terms of instantaneous resonances to study the steady-state and time-dependent transport properties of interacting electrons in biased resonant tunneling heterostructures. This approach leads, in a…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…
We review the theory and application of adiabatic exchange-correlation (xc-) kernels for ab initio calculations of ground state energies and quasiparticle excitations within the frameworks of the adiabatic connection fluctuation dissipation…
We construct a measure for the adiabatic contribution to quantum transitions in an arbitrary basis, tackling the generic complex case where dynamics is only partially adiabatic, simultaneously populates several eigenstates and transitions…
Owing to the presence of strong static correlation effects, accurate prediction of the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, symmetrized…
For a potential function (in one dimension) which evolves from a specified initial form $V_{i}(x)$ to a different $V_{f}(x)$ asymptotically, we study the evolution, in an overdamped dynamics, of an initial probability density to its final…
We discuss dynamics of periodically-driven open quantum systems. The time evolution of the quantum state is described by the quantum master equation and the form of the dissipator is chosen so that the instantaneous stationary state is…
We calculate the optical spectra of silicon and germanium in the adiabatic time-dependent density functional formalism, making use of kinetic energy density-dependent (meta-GGA) exchange-correlation functionals. We find excellent agreement…
Discrete time crystalline phases have attracted significant theoretical and experimental attention in the last few years. Such systems require a seemingly impossible combination of nonadiabatic driving and a finite-entropy long-time state,…
A growing body of theoretical and empirical evidence shows that the global steady-state distributions of many equilibrium and nonequilibrium systems approximately satisfy an analogue of the Boltzmann distribution, with a local dynamical…
Dynamic fragmentation simulations are essential for predicting material response at high strain rates, yet explicit dynamic simulations that combine an extrinsic cohesive-zone model (CZM) with penalty-based contact often exhibit severe…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
Ab-initio correlation results for an idealized high Tc-compound are compared to density functional (DF) calculations for the same system. It is shown that and why the DF-charge distribution is wrong. The largest deficiency arises for the…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
A general quantum adiabatic theorem with and without the time-dependent orthogonalization is proven, which can be applied to understand the origin of activation energies in chemical reactions. Further proofs are also developed for the…
Transfer and decay dynamics of an exciton coupled to a polarization vibration in a dimer is investigated in a mixed quantum-classical picture with the exciton decay incorporated by a sink site. Using a separation of time scales, it is…
In molecular simulations, one of the most difficult points is to track the real dynamics of many-body systems from the first principle. The present study shows that step-size dependences have an unexpected effect on simulation results, even…
Capturing the discontinuous shift by $\Delta$ in the exact exchange-correlation (xc) potential is the standard proposal for calculating the fundamental gap, $E_\mathrm{g}$, from the Kohn-Sham (KS) gap, $\varepsilon_\mathrm{g}$, within KS…