相关论文: Functional and Density-Driven Errors in Density Fu…

Generative models are increasingly deployed as substitutes for real data in downstream scientific workflows, yet standard evaluation criteria remain focused on marginal distribution matching. We argue that this represents a fundamental gap:…

A study of the adsorption of CO on late 4d and $5d$ transition metal (111) surfaces (Ru, Rh, Pd, Ag, Os, Ir, and Pt) considering atop and hollow site adsorption is presented. The applied functionals include the gradient corrected PBE and…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of non-interacting fermions in 1d, mean absolute errors below 1 kcal/mol on test densities similar to the training set are reached with…

Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…

We use an efficient projection scheme for the Fock operator to analyze the size dependence of silicon quantum dots (QDs) electronic properties. We compare the behavior of hybrid, screened hybrid and local density functionals as a function…

To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…

Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…

Density functional theory is routinely applied to predict crystal structures. The most common exchange-correlation functionals used to this end are the Perdew-Burke-Ernzerhof (PBE) approximation and its variant PBEsol. We investigate the…

Density functional theory is the workhorse of chemistry and materials science, and novel density functional approximations (DFAs) are published every year. To become available in program packages, the novel DFAs need to be (re)implemented.…

The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA…

We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using density functional theory within a unified 48-atom supercell…

Results on the upper and lower semicontinuity of functionals defined on spaces of convex and more general functions are established. In particular, the following result is obtained. Let $\phi(v; \cdot)$ be the density of the absolutely…

A random forest regression based supervised machine learning method to predict experimental critical temperature of superconductivity from the electronic band structure, as obtained from Density Functional Theory, is demonstrated. This…

We present a realistic study for electronic and magnetic properties in dilute magnetic semiconductor (Ga,Mn)As. A multi-orbital Haldane-Anderson model parameterized by density-functional calculations is presented and solved with the…

Precise and accurate predictions of the two-dimensional (2D) material's fundamental gap are crucial for next-generation flexible electronic and photonic devices. We, therefore, evaluated the predictivity of the GW approach in its several…

The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo results serve as quasi exact reference values. In addition to…

Accurate predictions of material properties within the chemical space of transition metal fluorides (TMFs), using density functional theory (DFT) is important for advancing several technological applications. The state-of-the-art semi-local…

Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…

Despite the great success of density functional theory in describing materials, there are still a few examples where current exchange-correlation functionals fail. We add another example to this list that drives further development of…