相关论文: SCAN-based hybrid and double-hybrid density functi…

MRI provides superior soft tissue contrast without ionizing radiation; however, the absence of electron density information limits its direct use for dose calculation. As a result, current radiotherapy workflows rely on combined MRI and CT…

Motivated by a semi-holographic approach to the dynamics of quark-gluon plasma which combines holographic and perturbative descriptions of a strongly coupled infrared and a more weakly coupled ultraviolet sector, we construct a hybrid…

Human activity recognition (HAR) in Internet of Things (IoT) environments must cope with heterogeneous sensor settings that vary across datasets, devices, body locations, sensing modalities, and channel compositions. This heterogeneity…

A scaling hypothesis for the n-particle spectral densities of the O(3) nonlinear sigma-model is described. It states that for large particle numbers the n-particle spectral densities are ``self-similar'' in being basically rescaled copies…

We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…

We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…

Since the very early stages of research on sustainable technologies, green energy conversion has always been a prime focus. With the discoveries of countless functional materials in recent years, significant progress has been made to meet…

Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test the quality of DFT approximations. Herein, the \emph{exact}…

We study the Heisenberg spin-1/2 model on a semi-infinite chain - or, equivalently, a trotterized unitary SU(2) symmetric six-vertex quantum circuit - with a boundary defect where the interaction between the two spins nearest the edge…

Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…

The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet, as well as a quartet state. This coupling facilitates…

We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…

Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…

The interaction of optical fields sculpted on the nano-scale with matter may not be described by the dipole approximation since the fields vary appreciably across the molecular length scale. Rather than incrementally adding higher…

We show that, by an appropriate choice of auxiliary fields and exact integration of the phonon degrees of freedom, it is possible to define a 'sign-free' path integral for the so called Hubbard-Holstein model at half-filling. We use a…

Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…

We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite…

We investigate fractional-charge and fractional-spin errors in range-separated density-functional theory. Specifically, we consider the range-separated hybrid (RSH) method which combines long-range Hartree-Fock (HF) exchange with a…

The construction of non-empirical density functional approximations is typically guided by the satisfaction of exact constraints. An important constraint is the recovery of the gradient expansion for slowly varying electron densities. In…

We present the results of calculations of outer shell non-dipole angular anisotropy parameters for semi-filled shell atoms in the Hartree-Fock (HF) one-electron approximation and with account of inter-electron correlations in the frame of…