相关论文: Ground-to-excited derivative couplings for the den…

Excited state electron and hole transfer underpin fundamental steps in processes such as exciton dissociation at photovoltaic heterojunctions, photoinduced charge transfer at electrodes, and electron transfer in photosynthetic reaction…

Off-diagonal hypervirial relationships, combined with quantum mechanical sum rules of charge-current conservation, offer a way for testing electronic excited-state transition energies and moments, which does not need any external reference.…

A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear…

Electronic correlated systems are often well described by dynamical mean field theory (DMFT). While DMFT studies have mainly focused hitherto on one-particle properties, valuable information is also enclosed into local two-particle Green's…

Dualities between quantum field theories have proven to be a powerful tool in various areas of physics. In this paper, we introduce a new perspective for obtaining strong coupling expansions based on a well-known technique -- the…

Exciton formation leads to J-bands in solid pentacene. Describing these exciton bands represents a challenge for both time-dependent (TD) density-functional theory (DFT) and for its semiempirical analogue, namely for TD density-functional…

Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…

Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the DC conductance of nanoscale junctions. The correction pertains to the conductance calculated in the…

In principle, we should not need the time-dependent extension of density-functional theory (TDDFT) for excitations, and in particular not for Molecular Dynamics (MD) studies: the theorem by Hohenberg and Kohn teaches us that for any…

Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross-Oliveira-Kohn (GOK) and $N$-centered ensemble formalisms, which are mathematically very similar and…

Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of…

The superadiabatic dynamical density functional theory (superadiabatic-DDFT) is a promising new method for the study of colloidal systems out-of-equilibrium. Within this approach the viscous forces arising from interparticle interactions…

Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…

In this thesis we study the strongly-correlated-electron physics of the longstanding H-Tc-superconductivity problem using a non-perturbative method, the Dynamical Mean Field Theory (DMFT), capable to go beyond standard perturbation-theory…

A novel effective Hamiltonian in the subspace of singly occupied states is obtained by applying the Gutzwiller projection approach to a generalized Hubbard model with the interactions between two nearest- neighbor sites. This model provides…

A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…

We present ground-state calculations for laterally coupled quantum dots containing 2, 4, and 8 electrons. As our emphasis is on spin effects our results are obtained by applying spin-density functional theory (SDFT). By varying the distance…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…

In the past decade, classical dynamical density functional theory (DDFT) has been developed and widely applied to the Brownian dynamics of interacting colloidal particles. One of the possible derivation routes of DDFT from the microscopic…