相关论文: The quantum defect: the true measure of time-depen…
Time-dependent density functional theory is thought to work well for the test cases of He and Be atoms. We perform a quantum defect analysis of the s, p, and d Rydberg states of Be with accurate ground state Kohn-Sham potentials. The s- and…
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators.…
A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space…
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…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope,…
We consider a general problem of inelastic collision of particles interacting with power-law potentials. Using quantum defect theory we derive an analytical formula for the energy-dependent complex scattering length, valid for arbitrary…
The Quantum-Electrodynamical Time-Dependent Density Functional Theory (QED-TDDFT) equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities…
We review the theoretical background for obtaining both quantum defects and scattering phase shifts from time-dependent density functional theory. The quantum defect on the negative energy side of the spectrum and the phase shift on the…
We present a quantum-defect theory (QDT) for the $-1/r^4$ type of long-range potential, as a foundation for a systematic understanding of charge-neutral quantum systems such as ion-atom, ion-molecule, electron-atom, and positron-atom…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
We present a multiscale quantum-defect theory based on the first analytic solution for a two-scale long range potential consisting of a Coulomb potential and a polarization potential. In its application to atomic structure, the theory…
We show that a theoretical description of radial Rydberg wave packets in alkali-metal atoms based solely on hydrogenic wave functions and energies is insufficient to explain data that could be obtained in pump-probe experiments with current…
Quantum theory depends on an external classical time, and there ought to exist an equivalent reformulation of the theory which does not depend on such a time. The demand for the existence of such a reformulation suggests that quantum theory…
The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
Real-time computation of time-dependent quantum mechanical problems are presented for nuclear many-body problems. Quantum tunneling in nuclear fusion at low energy is described using a time-dependent wave packet. A real-time method of…
This contribution reviews a selection of findings on atomic density functions and discusses ways for reading chemical information from them. First an expression for the density function for atoms in the multi-configuration Hartree--Fock…
Quantum discord is a function of density-matrix elements (and through them, e.~g., of temperature, applied fields, time, and so forth). The domain of such a function in the case of two-qubit system with X or centrosymmetric (CS) density…
Quantum technology has led to increasingly sophisticated and complex quantum devices. Assessing their reliability (quantum reliability) is an important issue. Although reliability theory for classical devices has been well developed in…
The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…