相关论文: Excited states from time-dependent density functio…
In the last 50 years, equilibrium density functional theory (DFT) has been proven to be a powerful, versatile and predictive approach for the statics and structure of classical particles. This theory can be extended to the nonequilibrium…
Quantum Optimal Control Theory (QOCT) provides the necessary tools to theoretically design driving fields capable of controlling a quantum system towards a given state or along a prescribed path in Hilbert space. This theory must be…
We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
We present a novel joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quantum-mechanical action functional for both electrons and…
We evaluate the density matrix of an arbitrary quantum mechanical system in terms of the quantities pertinent to the solution of the time-dependent density functional theory (TDDFT) problem. Our theory utilizes the adiabatic connection…
Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within…
We extend ground-state density-functional theory to excited states and provide the theoretical formulation for the widely used $\Delta SCF$ method for calculating excited-state energies and densities. As the electron density alone is…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
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.…
We formulate and analyze in detail the ground state quantum electrodynamical density functional theory (QEDFT) for a generalized Dicke model describing a collection of $N$ tight-binding dimers minimally coupled to a cavity photon mode. This…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is…
The response of an extended periodic system to a homogeneous field (of wave-vector $q=0$) cannot be obtained from a $q=0$ time-dependent density functional theory (TDDFT) calculation, because the Runge-Gross theorem does not apply.…
We demonstrate for the first time that a functional-renormalization-group aided density-functional theory (FRG-DFT) describes well the characteristic features of the excited states as well as the ground state of an interacting many-body…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…
This contribution reports the study of a set of molecular electronic-structure reorganization representations related to light-induced electronic transitions, modeled in the framework of time-dependent density-functional response theory.…
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a variety of methods that can capture all aspects, from…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…