Related papers: Spin-unrestricted self-energy embedding theory
We present a Green's function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the $G_0 W_0$ approximation. We then show the robustness of our methodology by applying the…
Molecular systems can exhibit a complex, chemically tailorable inner structure which allows for targeting of specific mechanical, electronic and optical properties. At the single-molecule level, two major complementary ways to explore these…
Access to magnetic excitation spectra of single atoms deposited on surfaces is nowadays possible by means of low-temperature inelastic scanning tunneling spectroscopy. We present a first-principles method for the calculation of inelastic…
A simple model of noninteracting electrons with a separable one-body potential is used to discuss the possible pole structure of single particle Green's functions for fermions on unphysical sheets in the complex frequency plane as a…
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 nature and extent of the spin-entanglement in the triplet-triplet biexciton with total spin zero in correlated-electron $\pi$-conjugated systems continues to be an enigma. Differences in the ultrafast transient absorption spectra of…
Finite size effects alter not only the energy levels of small systems, but can also lead to new effective interactions within these systems. Here the problem of low energy quantum scattering by a spherically symmetric short range potential…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
We review recent theoretical developments about the role of spins, electron-electron interactions, and spin-orbit coupling in metal nanoparticles and semiconductor quantum dots. For a closed system, in the absence of spin-orbit coupling or…
We introduce Extended Density Matrix Embedding Theory (EDMET), a static quantum embedding theory explicitly self-consistent with respect to local two-body physics. This overcomes the biggest practical and conceptual limitation of more…
Site-occupation embedding theory (SOET) [B. Senjean et al., Phys. Rev. B 97, 235105 (2018)] is an in-principle exact embedding method combining wavefunction theory and density functional theory that gave promising results when applied to…
Quantum simulation offers a route to study open-system molecular dynamics in non-perturbative regimes by programming the interactions among electronic, vibrational, and environmental degrees of freedom on similar energy scales. Trapped-ion…
Density matrix embedding theory (DMET) is a relatively new technique for the calculation of strongly correlated systems. Recently, block product DMET (BPDMET) was introduced for the study of spin systems such as the antiferromagnetic $J_1 -…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…
The grand potential of a system of interacting electrons is considered as a stationary point of a self-energy functional. It is shown that a rigorous evaluation of the functional is possible for self-energies that are representable within a…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…
The effect of electron-electron scattering on the equilibrium properties of few-electron quantum dots is investigated by means of nonequilibrium Green's functions theory. The ground and equilibrium state is self-consistently computed from…
A review of electronic dynamics of single-impurity and many-impurity Anderson models is contained in this report. Those models are used widely for many of the applications in diverse fields of interest, such as surface physics, theory of…
We present a theoretical framework to describe experiments directed to controlling single-atom spin dynamics by electrical means using a scanning tunneling microscope. We propose a simple model consisting of a quantum impurity connected to…