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State-specific approximations can provide an accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of…
We investigate collision dynamics involving two electrons and a quantum dot embedded in a quantum wire. One electron is initially at rest in the ground state of the dot, whereas the other electron is incident on the dot with a rather well…
A new model with a new Hamiltonian is offered as the means for studying properties of a system of strongly correlated electrons. Consideration of the simplest possible situation, namely a system on non-interacting electrons in a two-leg…
The bandgap constitutes a challenging problem in density functional theory (DFT) methodologies. It is known that the energy gap values calculated by common DFT approaches are underestimated. The bandgap was also found to be related to the…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
We present a real-time second-order Green's function (GF) method for computing excited states in molecules and nanostructures, with a computational scaling of $O(N_{\rm e}^3$), where $N_{\rm e}$ is the number of electrons. The cubic scaling…
The method of analytic continuation is used to find exact integral equations for a selection of finite-volume energy levels for the non-unitary minimal models $M_{2,2N+3}$ perturbed by their $\varphi_{13}$ operators. The N=2 case is studied…
Multi-wavefunction overlaps -- generalizations of the quantum mechanical inner product for more than two quantum many-body states -- are valuable tools for studying many-body physics. In this paper, we investigate the multi-wavefunction…
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,…
The interplay of Anderson localization and electron-electron interactions is known to lead to enhancement of superconductivity due to multifractality of electron wave functions. We develop the theory of multifractally-enhanced…
We present a time-dependent density functional theory (TDDFT) based approach to compute the light-matter couplings between two different manifolds of excited states relative to a common ground state. These quantities are the necessary…
We address the role played by charged defects in doped Mott insulators with active orbital degrees of freedom. It is observed that defects feature a rather complex and rich physics, which is well captured by a degenerate Hubbard model…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron…
In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…
Kinetic energy functionals of the electronic density are used to model large systems in the context of density functional theory, without the need to obtain electronic wavefunctions. We discuss the problems associated with the application…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
New density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans' approximation is discussed. Recently, the number of generalizations of density functional theory…
Despite considerable work on the energy-level and wavefunction statistics of disordered quantum systems, numerical studies of those statistics relevant for electron-electron interactions in mesoscopic systems have been lacking. We plug this…