Related papers: An efficient method for strongly correlated electr…
Correlation-driven phenomena in molecular periodic systems are challenging to predict computationally not only because such systems are periodically infinite but also because they are typically strongly correlated. Here we generalize the…
The influence of disorder and interaction on the ground state polarization of the two-dimensional (2D) correlated electron gas is studied by numerical investigations of unrestricted Hartree-Fock equations. The ferromagnetic ground state is…
The functional-renormalization-group aided density-functional theory (FRG-DFT) is applied to the two-dimensional homogeneous electron gas (2DHEG). The correlation energy of the 2DHEG is derived as a function of the Wigner-Seitz radius $…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
The leading terms in the large-$R$ asymptotics of the functional of the one-electron reduced density matrix for the ground-state energy of the H$_2$ molecule with the internuclear separation $R$ is derived thanks to the solution of the…
The ground state of 2D electrons in high magnetic field is studied by the density matrix renormalization group method. The ground state energy, excitation gap, and pair correlation functions are systematically calculated at various fillings…
Magnetotransport phenomena often provide critically important information about two-dimensional (2D) electron systems. For example, the independence of magneto-photo-resistance of 2D electrons in best-quality quantum wells on the…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
The ground state of the two-dimensional (2D) Hubbard model is investigated by adopting improved wave functions that take into account intersite electron correlation beyond the Gutzwiller ansatz. The ground-state energy is lowered…
In the case of a two-leg Hubbard ladder we present a procedure which allows the exact deduction of the ground state for the four particle problem in arbitrary large lattice system, in a tractable manner, which involves only a reduced…
In this dissertation we use sophisticated numerical methods in order to examine ground-state (GS) properties of two types of quantum systems with electron electron interactions: A quantum dot (QD) and a nano-wire. In the first half of the…
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…
Strong electron correlation effects in the photophysics of quasi-one-dimensional $\pi$-conjugated organic systems such as polyenes, polyacetylenes, polydiacetylenes, etc., have been extensively studied. Far less is known on correlation…
Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their…
The two-electron reduced density matrix (2RDM) carries enough information to evaluate the electronic energy of a many-electron system. The variational 2RDM (v2RDM) approach seeks to determine the 2RDM directly, without knowledge of the wave…
As discovered in the quantum Hall effect, a very effective way for strongly-repulsive electrons to minimize their potential energy is to aquire non-zero relative angular momentum. We pursue this mechanism for interacting two-dimensional…
The single-molecule magnet $\mathrm{[Ni(hmp)(MeOH)Cl]_4}$ is studied using both density functional theory (DFT) and the DFT+U method, and the results are compared. By incorporating a Hubbard-U like term for both the nickel and oxygen atoms,…
We present a constructive solution to the N-representability problem---a full characterization of the conditions for constraining the two-electron reduced density matrix (2-RDM) to represent an N-electron density matrix. Previously known…
We report exact multielectronic ground-states dependent on electron concentration for quantum mechanical two-dimensional disordered two-band type many body models in the presence of disordered hoppings and disordered repulsive finite…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…