Related papers: Dilute quantum liquid in a K-Rb Bose mixture
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
We introduce and employ two QM:QM schemes (a quantum mechanical method embedded into another quantum mechanical method) and report their performance for the X23 set of molecular crystals. We furthermore present the theory to calculate the…
The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…
The low-temperature properties of a 2D Bose fluid of charged particles interacting through a 1/r potential, moving in the presence of a uniform neutralizing background, is studied by Quantum Monte Carlo simulations. We make use of the…
The local environment and the energetic properties of one $^3$He atom solved in bulk superfluid $^4$He are studied by means of the diffusion Monte Carlo method. The chemical potential of the $^3$He impurity is calculated with a generalized…
The properties of quasi-one-dimensional quantum droplets of Bose-Einstein condensates are investigated analytically and numerically, taking into account the contribution of quantum fluctuations. Through the development of a variational…
We study a system consisting of a Luttinger liquid coupled to a quantum dot on the boundary. The Luttinger liquid is expressed in terms of fermions interacting via density-density coupling and the dot is modeled as an interacting resonant…
We calculate the momentum dependent spectral function of the Bose-Hubbard model on a simple cubic lattice in three dimensions within the bosonic dynamical mean-field theory (B-DMFT). The continuous-time quantum Monte Carlo method is used to…
The ground-state correlation properties of a one-dimensional Bose system described by the Lieb-Liniger Hamiltonian are investigated by using exact quantum Monte Carlo techniques. The pair distribution function, static structure factor,…
We review an approach where the energy functional of Density-Functional Theory (DFT) can be determined without empiricism via a Quantum Monte Carlo (QMC) procedure. The idea consists of a nested iterative loop where the configurational…
We present a quantum algorithm for computational fluid dynamics based on the Lattice-Boltzmann method. Our approach involves a novel encoding strategy and a modified collision operator, assuming full relaxation to the local equilibrium…
Diffusion coefficients are obtained from linear response functions and from the quantal fluctuation dissipation theorem. They are compared with the results of both the theory of hydrodynamic fluctuations by Landau and Lifschitz as well as…
We have studied the solubility of molecular hydrogen in bulk liquid $^4$He at zero temperature using the diffusion Monte Carlo method and realistic interatomic potentials between the different species of the mixture. Around the $^4$He…
We study the general problem of mixing for ab-initio quantum-mechanical problems. Guided by general mathematical principles and the underlying physics, we propose a multisecant form of Broydens second method for solving the self-consistent…
We have considered one-dimensional Bose-Fermi mixture with equal densities and unequal masses using numerical density matrix renormalization group (DMRG). For the mass ratio of K-Rb mixture and attraction between bosons and fermions, we…
Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work…