相关论文: Self-Consistent Implementation of Kohn-Sham Adiaba…
The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength $\alpha$ (with {\em attractive} electrons). In the extreme limit $\alpha\to-\infty$ a simple…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
Acute Coronary Syndrome (ACS) is a life-threatening cardiovascular condition where early and accurate diagnosis is critical for effective treatment and improved patient outcomes. This study explores the use of ECG foundation models,…
A frequency-dependent extension of the polarizable force field ``Atom-Condensed Kohn-Sham density functional theory approximated to the second-order'' (ACKS2) [J. Chem. Phys. 141, 194114 (2014)] is proposed, referred to as ACKS2$\omega$.…
Due to several attractive features, the meta-generalized-gradient approximations (meta-GGAs) are considered to be the most advanced and potentially accurate semilocal exchange-correlation functionals in the rungs of the Jacob's ladder of…
We report an exhaustive study of the performance of different variants of Green function methods for the spherium model in which two electrons are confined to the surface of a sphere and interact via a genuine long-range Coulomb operator.…
At criticality, discrete quantum-gravity models are expected to give rise to continuum spacetime. Recent progress has established the functional renormalization group method in the context of such models as a practical tool to study their…
We express the high-frequency (anti-adiabatic) limit of the exchange-correlation kernels of an inhomogeneous electron gas in terms of the following equilibrium properties: the ground-state density, the kinetic stress tensor, the…
Electronic properties of molecular conductors exhibiting antiferromagnetic (AFM) spin order and charge order (CO) owing to electron correlation are studied using first-principles density functional theory calculations. We investigate two…
In many structured prediction problems, complex relationships between variables are compactly defined using graphical structures. The most prevalent graphical prediction methods---probabilistic graphical models and large margin…
Generalized gradient approximated (GGA) density functional theory (DFT) typically overestimates polarizability and bond-lengths, and underestimates force constants of covalent bonds. To overcome this problem we show that one can use…
The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF…
Disorder has long been a difficult subject in condensed matter systems and the The replica method is a well-known tool in this field. Implementing the replica method the AdS/CFT correspondence has been proposed and discussed in literatures.…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
In this work we extend the results of [1] where, Semiclassical Selfconsistent Configurations (SSC) formalism was introduced. The scheme combines quantum field theory on a background space-time, semiclassical treatment of gravitation and…
An increasingly important brain function analysis modality is functional connectivity analysis which regards connections as statistical codependency between the signals of different brain regions. Graph-based analysis of brain connectivity…
We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Green's function of multiple scattering-type. In this implementation the many-body effects are incorporated into the…
Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
Recent studies have applied deep learning methods such as convolutional recurrent neural networks (CRNs) and Transformers to brain disease classification based on dynamic functional connectivity networks (dFCNs), such as Alzheimer's disease…