Related papers: Time-dependent Electronic Populations in Fragment-…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
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…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…
We present a variational formulation of Time-Dependent Density Functional Theory similar to the constrained-search variational formulation of ground-state density-function theory. The formulation is applied to justify the time-dependent…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
In this work we focus on a recently introduced method [1] to construct the external potential $v$ that, for a given initial state, produces a prescribed time-dependent density in an interacting quantum many-body system. We show how this…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…
By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as for the hydrodynamic behavior. We focus on…
Recent years have seen vast improvements in the ability of rigorous quantum-mechanical methods to treat systems of interest to molecular biology. In this review article, we survey common computational methods used to study such large,…
Fragmentation can be observed in nature and in everyday life on a wide range of length scales and for all kinds of technical applications. Most studies on dynamic failure focus on the behaviour of bulk systems in one, two and three…
We consider the electrons of a molecule in the adiabatic time-dependent density functional theory approximation. We establish the well-posedness of the time evolution and its linear response close to a non-degenerate ground state, and prove…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
An important class of resonance problems involves the study of perturbations of systems having embedded eigenvalues in their continuous spectrum. Problems with this mathematical structure arise in the study of many physical systems, e.g.…