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We use 2H NMR stimulated-echo spectroscopy to measure two-time correlation functions characterizing the polymer segmental motion in polymer electrolytes PPO-LiClO4 near the glass transition temperature Tg. To investigate effects of the salt…
Halide perovskites (HPs) are widely viewed as promising photovoltaic and light-emitting materials for their suitable band gaps in the visible spectrum. Density functional theory (DFT) calculations employing (semi)local exchange-correlation…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
We demonstrate a new method of designing 2D functional magnetic topological heterostructure (HS) by exploiting the vdw heterostructure (vdw-HS) through combining 2D magnet CrI$_3$ and 2D materials (Ge/Sb) to realize new 2D topological…
Special solutions of the Hartree-Fock (HF) problem for Coulomb interacting electrons, being described by a simple model of the Cu-O planes in La2CuO4, are presented. One of the mean field states obtained, is able to predict some of the…
We extend the concept of natural orbitals as an optimized single-particle basis for ab initio nuclear many-body calculations to hypernuclei and show that their superior properties, in particular accelerated convergence and independence of…
In this communication, we examine new formalisms for the construction of the external space when correlating reference wavefunctions built from nonorthogonal determinant expansions. Defining the external space in nonorthogonal approaches is…
Accurate modeling of spin-orbit coupling and noncollinear magnetism requires noncollinear density functionals within the two-component generalized Kohn-Sham (GKS) framework, yet constructing and implementing noncollinear functionals remains…
The reliable {\it ab-initio} description of strongly correlated materials is a long-sought capability in condensed matter physics. The $GW$+EDMFT method is a promising scheme, which provides a self-consistent description of correlations and…
Particle dynamics in the electron current layer in collisionless magnetic reconnection is investigated by using a particle-in-cell simulation. Electron motion and velocity distribution functions are studied by tracking self-consistent…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
Proton-transfer (PT) between organic complexes is a common and important biochemical process. Unfortunately, PT energy barriers are difficult to accurately predict using density functional theory (DFT); in particular, the generalized…
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…
Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performance of the calculations. Recognizing this, we propose an…
The lithium manganese oxide spinel Li$_x$Mn$_2$O$_4$, with $0\leq x\leq 2$, is an important example for cathode materials in lithium ion batteries. However, an accurate description of Li$_x$Mn$_2$O$_4$ by first-principles methods like…
Unrestricted DFT methods are typically expected to describe the homolytic dissociation of nonpolar single bonds in neutral species with qualitative accuracy, due to the lack of significant delocalization error. We however find that many…
Nonlinear system identification must balance physical interpretability with model flexibility. Classical methods yield structured, control-relevant models but rely on rigid parametric forms that often miss complex nonlinearities, whereas…
The pressure-driven insulator-metal transition is a crucial topic in condensed matter physics. However, even for the prototypical strongly correlated system, NiO, the critical pressure for transition remains debated. In this work, we…
Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…
We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating…