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Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
Using gauge transformations on electron bond operators, we derive exact duality relations between various order parameters for correlated electron systems. Applying these transformations, we find two duality relations in the generalized…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
We calculate the dynamic effective electron-electron interaction potential for a low density disordered two-dimensional electron gas. The disordered response function is used to calculate the effective potential where the scattering rate is…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
We study entanglement via the subsystem purity relative to bipartitions of arbitrary excited states in (1+1)-dimensional conformal field theory, equivalent to the scaling limit of one dimensional quantum critical systems. We compute the…
Multiconfiguration pair-density functional theory (MC-PDFT) is a post-MCSCF multireference electronic-structure method that explicitly models strong electron correlation, and linearized pair-density functional theory (L-PDFT) is a recently…
This work presents the formalism and implementation of excited state nuclear forces within density functional linear response theory (TDDFT) using a plane wave basis set. An implicit differentiation technique is developed for computing…
Photophysical and photochemical processes are ruled by the interplay between transient vibrational and electronic degrees of freedom, which are ultimately determined by the multidimensional potential energy surfaces (PESs). Differences…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
The effect of an alternating potential on a one-dimensional half-filled Hubbard model with repulsive interaction has been examined by applying the renormalization group method to the bosonized Hamiltonian. The electronic state, which is…
Richardson equations can be mapped on the classical electrostatic problem in two dimensions. We have recently suggested a new analytical approach to these equations in the thermodynamical limit, which is based on the `probability' of the…
Multiconfiguration pair-density functional theory (MC-PFDT) has previously been applied successfully to carry out ground-state and excited-state calculations. However, because it includes no interaction between electronic states, MC-PDFT…
Energies and wave functions of edge states in twodimensional electron gas are evaluated for a finite step potential barrier model. The spectrum, instead of smooth bending of Landau branches in the vicinity of the barrier acquires a steplike…
The triaxiality in nuclear low-lying states has attracted great interests for many years. Recently, the reduced transition probabilities for levels near the ground state in $^{110}$Ru have been measured and provided strong evidences for a…
We present two new developments for computing excited state energies within the $GW$ approximation. First, calculations of the Green's function and the screened Coulomb interaction are decomposed into two parts: one is deterministic while…
Processes mediated by two virtual low-energy photons contribute quite significantly to the energy of hydrogenic S states. The corresponding level shift is of the order of (alpha/pi)^2 (Zalpha)^6 m_e c^2 and may be ascribed to a two-loop…
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…