Related papers: Density-Matrix Propagation Driven by Semiclassical…
A density-matrix formalism is developed based on the one-particle density-matrix of a single-determinantal reference-state. The v-representable problem does not appear in the proposed method, nor the need to introduce functionals defined by…
It is important that any dynamics method approaches the correct population distribution at long times. In this paper, we derive a one-body reduced density matrix dynamics for electrons in energetic contact with a bath. We obtain a…
We propose a formalism to take account of the correction of the spatial fluctuations to the local self-energy obtained by the dynamical mean-field approximation. For this purpose, the approximate dynamical susceptibility in the framework of…
For homogeneous initial conditions, Hartree (gaussian) dynamical approximations are known to have problems with thermalization, because of insufficient scattering. We attempt to improve on this by writing an arbitrary density matrix as a…
This article examines the time-dependent Hartree-Fock (TDHF) approximation of single-particle dynamics in systems of interacting fermions. We find the TDHF approximation to be accurate when there are sufficiently many particles and the…
We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…
Atomic properties such as field shift constants, magnetic dipole and electric quadrupole hyperfine structure constants, Land\'e $g_J$ factors, and electric quadrupole moments that are described by electronic operators with different ranks…
The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…
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…
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…
This article concerns the time-dependent Hartree-Fock (TDHF) approximation of single-particle dynamics in systems of interacting fermions. We find that the TDHF approximation is accurate when there are sufficiently many particles and the…
Empirically correlated density matrices of N-electron systems are investigated. Exact closed-form expressions are derived for the one- and two-electron reduced density matrices from a general pairwise correlated wave function. Approximate…
The dynamical generation of entanglement in closed bipartite systems is investigated in the semiclassical regime. We consider a model of two particles, initially prepared in a product of coherent states, evolving in time according to a…
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
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…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
The density matrix expansion is used to derive a local energy density functional for finite range interactions with a realistic meson exchange structure. Exchange contributions are treated in a local momentum approximation. A generalized…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
Based on the super-fermion representation of quantum kinetic equations we develop nonequilibrium, post-Hartree-Fock many-body perturbation theory for the current through a region of interacting electrons. We apply the theory to out of…
We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltonian, including the inter-electronic potential, can be…