相关论文: Stochastic Time-Dependent DFT with Optimally Tuned…

We assess a variant of linear-response range-separated time-dependent density-functional theory (TDDFT), combining a long-range Hartree-Fock (HF) exchange kernel with a short-range adiabatic exchange-correlation kernel in the local-density…

We present a perturbative approach within the scope of Kohn-Sham density functional theory (DFT). The method is based on the exact exchange-only optimized effective potential method, and correlation is included via perturbation expansion…

We present a method for simulating the time evolution of one-dimensional correlated electron-phonon systems which combines the time-evolving block decimation algorithm with a dynamical optimization of the local basis. This approach can…

Lead-free Cs$_3$Cu$_2$X$_5$ (X = Cl, Br, I) halides exhibit high photoluminescence quantum yields and excellent ambient stability, yet light-emitting devices based on these materials remain limited by poor optical outcoupling. In this work,…

Significant excitonic effects were observed in graphene by measuring its optical conductivity in a broad spectral range including the two-dimensional {\pi}-band saddle-point singularities in the electronic structure. The strong…

We explore the merits of linear-response range-separated time-dependent density-functional theory (TDDFT) for the calculation of photoionization spectra. We consider two variants of range-separated TDDFT, namely the timedependent…

We build an effective field theory (EFT) for quasicrystals -- aperiodic incommensurate lattice structures -- at finite temperature, entirely based on symmetry arguments and a well-define action principle. By means of Schwinger-Keldysh…

We present the first exact solution for the time dependent equations of the macroscopic fluctuation theory (MFT) for the symmetric simple exclusion process by combining a generalization of the canonical Cole-Hopf transformation with the…

Within the Floquet theory of periodically driven quantum systems, we demonstrate that a high-frequency electromagnetic field can be used as an effective tool to control excitonic properties of semiconductor quantum dots (QDs). It is shown,…

We demonstrate how to apply the tensor-train format to solve the time-independent Schr\"{o}dinger equation for quasi one-dimensional excitonic chain systems with and without periodic boundary conditions. The coupled excitons and phonons are…

We discuss how excitons can affect the generation of coherent radial breathing modes in ultrafast spectroscopy of single wall carbon nanotubes. Photoexcited excitons can be localized spatially and give rise to a spatially distributed…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…

The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…

Dielectric screening is greatly important to an accurate calculation of the exciton binding energies in two-dimensional materials. In this work, we calculate the dielectric function and 2D polarizability of multilayer (up to three)…

The dynamics of an electron--hole pair induced by the time--dependent screened Coulomb interaction is discussed. In contrast to the case where the static electron--hole interaction is considered we demonstrate the occurrence of important…

Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…

The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…

We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states.…

Integrated photonics provides an important platform for simulating physical models with high-performance chip-scale devices, where the lattice size and the time-dependence of a model are key ingredients for further enriching the…

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…