Related papers: Tensor product expansions for correlation in quant…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
We study the tensor-optimized antisymmetrized molecular dynamics (TOAMD) as a successive variational method in many-body systems with strong interaction for nuclei. In TOAMD, the correlation functions for the tensor force and the…
A dynamical many-body theory is presented which systematically extends beyond mean-field and perturbative quantum-field theoretical procedures. It allows us to study the dynamics of strongly interacting quantum-degenerate atomic gases. The…
A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…
The exact equations of motion for microscopic density of classical particles number with account of inter-particle interactions and external field in closed form are derived. An integral equation for equilibrium distributions of the…
Natural orbitals, defined in electronic structure and quantum chemistry as the (molecular) orbitals diagonalizing the one-particle reduced density matrix of the ground state, have been conjectured for decades to be the perfect reference…
We investigate an atomic ensemble of interacting bosons trapped in a symmetric double well potential in contact with a single tightly trapped ion which has been recently proposed [R. Gerritsma et al., Phys. Rev. Lett. 109, 080402 (2012)] as…
Orbital magnetism is a purely quantum phenomenon that reflects intrinsic electronic properties of solids, yet its microscopic description in interacting multiband systems remains incomplete. We develop a general quantum many-body framework…
The one-body and two-body density matrices in coordinate space and their Fourier transforms in momentum space are studied for a nucleus (a nonrelativistic, self-bound finite system). Unlike the usual procedure, suitable for infinite or…
The connection between the non-equilibrium dynamics of isolated quantum many-body systems and statistical mechanics is a fundamental open question. It is generally believed that the unitary quantum evolution of a sufficiently complex system…
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renormalization group (DMRG) algorithm. In the transcorrelation…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
Products and sums of random matrices have seen a rapid development in the past decade due to various analytical techniques available. Two of these are the harmonic analysis approach and the concept of polynomial ensembles. Very recently, it…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…
The problem of how complex quantum systems eventually come to rest lies at the heart of statistical mechanics. The maximum entropy principle put forward in 1957 by E. T. Jaynes suggests what quantum states one should expect in equilibrium…
The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods. In this paper we suggest a physically-sound matrix formulation to split…
Recurrence and explicit formulae for contractions (partial traces) of antisymmetric and symmetric products of identical trace class operators are derived. Contractions of product density operators of systems of identical fermions and bosons…