Related papers: Resonantly Interacting Fermions In a Box
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study…
The article demonstrates the nontrivial manifestation of quantum shell effects in a compressed mesoscopic system. It is shown that there are two spatial scales in the distribution of degenerate electrons in a spherical well. The first scale…
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to…
QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation.…
We study the properties of a thermodynamic system having the symmetry of a quantum group and interacting with a harmonic potential. We calculate the dependence of the chemical potential, heat capacity and spatial distribution of the gas on…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
The density functional theory (DFT) is based on the existence and uniqueness of a universal functional $E[\rho]$, which determines the dependence of the total energy on single-particle density distributions. However, DFT says nothing about…
A new Quantum Monte-Carlo (QMC) approach is proposed to investigate low-lying states of nuclei within the shell model. The formalism relies on a variational symmetry-restored wave-function to guide the underlying Brownian motion. Sign/phase…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…
A quantum molecular model for fermions is investigated which works with antisymmetrized many-body states composed of localized single-particle wave packets. The application to the description of atomic nuclei and collisions between them…
A critical study of the wave mechanics of a particle trapped in a 1-D box having infinite potential walls and small flexibility in its size reveals its several important and hither to unknown aspects which could be relevant for better…
The unitarity limit describes interacting particles where the range of the interaction is zero and the scattering length is infinite. We present precision benchmark calculations for two-component fermions at unitarity using three different…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte-Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential…
A theory is developed for magnetically confined Fermi gas at low temperature based on the density functional theory. The theory is illustrated by numerical calculation of density distributions of Fermi atoms $^{40}$K with parameters…
We study the thermodynamical properties of a mesoscopic Fermi gas in view of recent possibilities to trap ultracold atoms in a harmonic potential. We focus on the effects of shell closure for finite small atom numbers. The dependence of the…
A system of electrons in a local or nonlocal external potential can be studied with 1-matrix functional theory (1MFT), which is similar to density functional theory (DFT) but takes the one-particle reduced density matrix (1-matrix) instead…
We derive analytically the leading beyond-mean field contributions to the zero-temperature equation of state and to the fermionic quasi-particle residue and effective mass of a dilute Bose-Fermi mixture in two dimensions. In the repulsive…