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A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
Trapped ions in radio-frequency traps are among the leading approaches for realizing quantum computers, due to high-fidelity quantum gates and long coherence times. However, the use of radio-frequencies presents a number of challenges to…
An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…
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…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
We have studied the electronic and optical properties of three low-symmetry graphene quantum dots (GQDs), with the point-group symmetries $C_{2v}$, and $C_{2h}$. For the calculations of linear optical absorption spectra, we employed both…
We examine the behavior of the Ramond ground states in the D1-D5 CFT after a deformation of the free-orbifold sigma model on target space $({\mathbb T}^4)^N / S_N$ by a marginal interaction operator. These states are compositions of Ramond…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review…
Using density functional theory (DFT), we analyze the influence of five classes of functional groups, as exemplified by NO2, OCH3, CH3, CCl3, and I, on the transport properties of a 1,4-benzenedithiolate (BDT) and 1,4-benzenediamine (BDA)…
We address a foundational question in quantum mechanics: Can a particle be directly found in a classically forbidden virtual state? We instantiate this conceptual question by investigating the traversal of electrons through a tunnel…
Exact simulations of quantum circuits (QCs) are currently limited to $\sim$50 qubits because the memory and computational cost required to store the QC wave function scale exponentially with qubit number. Therefore, developing efficient…
In this work, we investigate the electronic and optical properties of the b-AsP quantum dots(QDs) and quantum rings(QRs) with different edge types in the presence of an in-plane electric field and a perpendicular magnetic field utilizing…
In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…
We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…
Strongly interacting systems of dipolar bosons in three dimensions confined by harmonic traps are analyzed using the exact Path Integral Ground State Monte Carlo method. By adding a repulsive two-body potential, we find a narrow window of…
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…
We study the in-gap states of the quantum dot hybridized to a conducting and superconducting electrode. The usual proximity effect suppresses electronic states over the entire subgap regime $|\omega| < \Delta$, where $\Delta$ denotes the…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…