Related papers: Partition-DFT on the Water Dimer

We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…

The probability distribution functions (PDFs) for atomic, molecular, and total gas surface densities of M33 are determined at a resolution of about 50~pc over regions that share coherent morphological properties to unveil fingerprints of…

We calculate the reduced single-particle density matrix (RSPDM), momentum distributions, natural orbitals and their occupancies, for a strongly interacting one-dimensional Bose-Fermi mixture in a double-well potential with a large central…

Water dissociation is of fundamental importance in scientific fields and has drawn considerable interest in diverse technological applications. However, the high activation barrier of breaking the O-H bond within the water molecule has been…

We present calculations of the energy, pair correlation function (PCF), static structure factor (SSF), and momentum density (MD) for the one-dimensional electron gas using the quantum Monte Carlo method. We are able to resolve peaks in the…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…

Mathematical models based on probability density functions (PDF) have been extensively used in hydrology and subsurface flow problems, to describe the uncertainty in porous media properties (e.g., permeability modelled as random field).…

The osmotic coefficient of B-DNA in water may, in moderately dilute solutions, deviate as much as 100 % from predictions based on a simple 'counterion condensation' theory. We determine the results for osmotic properties via a cell model…

The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is…

Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…

We theoretically study spin-$1/2$ fermions confined to two spatial dimensions and experiencing isotropic short-range attraction in the presence of both spin-orbit coupling and Zeeman spin splitting - a prototypical system for developing…

The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same…

Due to the severe self-interaction errors associated with some density functional approximations, conventional density functionals often fail to dissociate the hemibonded structure of water dimer radical cation (H2O)2+ into the correct…

Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…

An accurate prediction of the surface potential at the air-water interface is critical to calculating ion hydration free energies and electrochemical half-cell potentials. Using Density Functional Theory (DFT), model interfacial…

We present a density-functional theory (DFT) approach to the study of the phase diagram of the maximum density droplet (MDD) in two-dimensional quantum dots in a magnetic field. Within the lowest Landau level (LLL) approximation, analytical…

We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent…

A study by W. R. Magro and D. M. Ceperley [Phys. Rev. Lett. {\bf 73}, 826 (1994)] has shown that the ground state of the two-dimensional fluid of charged bosons with logarithmic interactions is not Bose-condensed, but exhibits algebraic…

We propose a "DFT+dispersion" treatment which avoids double counting of dispersion terms by deriving the dispersion-free density functional theory (DFT) interaction energy and combining it with DFT-based dispersion. The formalism involves…