Related papers: Performance of a Nonempirical Density Functional o…
Since the seminal works of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the toughest functional to approximate is the noninteracting…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
We investigate the electronic stress tensor of the hydrogen molecular ion for the ground state using the exact wave function and wave functions approximated by gaussian function basis set expansion. The spatial distribution of the largest…
The exciton binding energy, the energy required to dissociate an excited electron-hole pair into free charge carriers, is one of the key factors to the optoelectronic performance of organic materials. However, it remains unclear whether…
We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
We propose hybrid schemes incorporating exact exchange into thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a…
Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…
Constructed to satisfy all known exact constraints and appropriate norms for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional has shown early promise…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…
The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N,…
Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate…
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 present new ab initio calculations of the electronic structure of various atoms and molecules in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for radio pulsars and magnetars. For these field strengths, the…
We report the capability to simulate in a quantum mechanical tight-binding (TB) atomistic fashion NW devices featuring several hundred to millions of atoms and diameter up to 18 nm. Such simulations go far beyond what is typically…
We show an $\textit{ab initio}$ construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…