相关论文: Self-Consistent Implementation of Kohn-Sham Adiaba…
We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is…
It is well known that the self-consistent field (SCF) iteration for solving the Kohn-Sham (KS) equation often fails to converge, yet there is no clear explanation. In this paper, we investigate the SCF iteration from the perspective of…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
We extend the rigorous adiabatic coupled-channel formalism to ultracold nonreactive atom-molecule collisions in the presence of an external magnetic field. The wavefunction of the collision complex is expanded in adiabatic basis states…
The nearest-neighbor quantum-antiferromagnetic (AF) Heisenberg model for spin 1/2 on a two-dimensional square lattice is studied in the auxiliary-fermion representation. Expressing spin operators by canonical fermionic particles requires a…
We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate…
Self interaction error remains an impotrant problem in density functional theory. A number of approximations to exact exchange aimed to correct for this error while retainining computational efficiency had been suggested recently. We…
Artificial magnetic fields (AMFs) created for ultra cold systems depend sensitively on the internal structure of the atoms. In a mixture, each component experiences a different AMF depending on its internal state. This enables the study of…
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
A study for checking validity of the auxiliary field method (AFM) is made in quantum mechanical four-fermi models which act as a prototype of models for chiral symmetry breaking in Quantum Electrodynamics. It has been shown that AFM,…
The adiabatic connection curve of density functional theory (DFT) is accurately calculated beyond the physical interaction strength for Hooke's atom, two interacting electrons in a harmonic well potential. Extrapolation of the accurate…
We present further developments of the auxiliary master equation approach (AMEA), a numerical method to simulate many-body quantum systems in as well as out of equilibrium, and apply it to the Interacting Resonant Level Model (IRLM) to…
The adiabatic self-consistent collective coordinate (ASCC) method is a practical microscopic theory of large-amplitude collective motions in nuclei with superfluidity. We show that its basic equations are invariant against transformations…
Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a…
Despite their high accuracy, standard coupled cluster models cannot be used for nonadiabatic molecular dynamics simulations because they yield unphysical complex excitation energies at conical intersections between same-symmetry excited…
Currently, there is a growing interest in the development of a new hierarchy of methods based on the concept of seniority, which has been introduced quite recently in quantum chemistry. Despite the enormous potential of these methods, the…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within the random phase approximation (RPA), in the context of plane…
Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…