Related papers: Electronic Energy Functionals: Levy-Lieb principle…
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…
A double hybrid approximation using the Coulomb-attenuating method (CAM-DH) is derived within range-separated density-functional perturbation theory, in the spirit of a recent work by Cornaton {\it et al.} [Phys. Rev. A 88, 022516 (2013)].…
We analyze the contribution of the quiver kinetic energy acquired by an electron in an oscillating electric field to the energy balance in atomic ionization processes by a short laser pulse. Due to the time dependence of this additional…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
We use linear response analysis and the fluctuation-dissipation theorem to derive the energy loss of a heavy quark in the SU(2) classical Coulomb plasma in terms of the $l=1$ monopole and non-static structure factor. The result is valid for…
We study the ground-state properties of ferromagnetic quasi-one-dimensional quantum wires using the quantum Monte Carlo (QMC) method for various wire widths $b$ and density parameters $r_\text{s}$. The correlation energy, pair-correlation…
The classical map hypernetted-chain (CHNC) method for interacting electrons uses a kinetic energy functional in the form of a classical-fluid temperature. Here we show that the CHNC generated two-body densities and pair-distribution…
In quantum droplets, the mean-field energy is comparable to the Lee-Huang-Yang (LHY) energy. In the Bogoliubov theory, the LHY energy of the quantum droplet has an imaginary part, but it is neglected for practical purposes. So far, most…
Recently we proposed an information entropy based method for electronic structure calculations within the density-matrix functional theory(DMFT) (Phys. Rev. Lett. 128, 013001), dubbed as $i$-DMFT. Comments have been raised regarding the…
Using a method based on the generating functional plus a kind of "correspondence principle" --- which acts as a bridge between the electromagnetic and scalar fields --- it is shown that the interparticle potential energy concerning a given…
We present a method based on the Path Integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose…
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…
Full orbit dynamics of charged particles in a $3$-dimensional helical magnetic field in the presence of $\alpha$-stable L\'evy electrostatic fluctuations and linear friction modeling collisional Coulomb drag is studied via Monte Carlo…
We describe and discuss a recently proposed quantum Monte Carlo algorithm to compute the ground-state properties of various systems of interacting fermions. In this method, the ground state is projected from an initial wave function by a…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
The density matrix quantum Monte Carlo (DMQMC) set of methods stochastically samples the exact $N$-body density matrix for interacting electrons at finite temperature. We introduce a simple modification to the interaction picture DMQMC…
We give a variational formulation of classical statistical mechanics where the one-body density and the local entropy distribution constitute the trial fields. Using Levy's constrained search method it is shown that the grand potential is a…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
We have calculated the exchange, correlation, and total electronic energy of a realistic InAs self-assembled quantum dot embedded in a GaAs matrix as a function of the number of electrons in the dot. The many-body interactions have been…
We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number density and occupation numbers, the energy density matrix…