相关论文: Ab initio evaluation of complexation energies for …
Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to also account for nonlocal correlation effects, including van…
Experimental, theoretical, and additive-model photoabsorption cross-sections combined with constraints provided by the Kuhn-Reiche-Thomas sum rule and the high-energy behavior of the dipole-oscillator-strength density are used to construct…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…
Quantum Monte Carlo (QMC) methods have been used to obtain accurate binding-energy data for pairs of parallel thin metallic wires and layers modeled by 1D and 2D homogeneous electron gases. We compare our QMC binding energies with results…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
We calculate the electronic and atomic structure of (MnO)n (n=1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functionals. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We ompare…
Due to the overbinding that is inherent in existing {\em local} approximations to the density-functional formalism, certain reaction energies have not been accessible. Since the generalized gradient approximation significantly decreases the…
The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The…
Different computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C$_2$H$_2$ molecules. The computations are…
Excitons are electron-hole pairs appearing below the band gap in insulators and semiconductors. They are vital to photovoltaics, but are hard to obtain with time-dependent density-functional theory (TDDFT), since most standard…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
A recent study by Panchagnula et al. [J. Chem. Phys. 161, 054308 (2024)] illustrated the non-concordance of a variety of electronic structure methods at describing the symmetric double-well potential expected along the anisotropic direction…
Structural stability and vibrational properties of KN$_3$ have been studied under pressure using the first principles calculations based on the density functional theory (DFT) as well as with semi empirical dispersion correction to the DFT…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…
In a recent Letter [T.~Dornheim \textit{et al.}, Phys. Rev. Lett. \textbf{117}, 156403 (2016)], we presented the first \textit{ab initio} quantum Monte-Carlo (QMC) results of the warm dense electron gas in the thermodynamic limit. However,…
In a fixed-node diffusion Monte Carlo calculation of the total energy of jellium slabs, Acioli and Ceperley [Phys. Rev. B {\bf 54}, 17199 (1996)] reported jellium surface energies that at low electron densities were significantly higher…
We present quasi-exact ab initio path integral Monte Carlo (PIMC) results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime, from solid density conditions to the strongly compressed…
We propose a method to calculate the charge dynamical structure factors for the ground states of correlated electron systems based on the variational Monte Carlo method. Our benchmarks for the one- and two-dimensional Hubbard models show…