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In recent work, we have shown that fundamental quantities such as the total entropy production, the thermodynamic variables conjugate to the thermodynamic forces, and the Glansdorff-Prigogine's dissipative variable may be discretized at the…
We derive a general formalism for evaluating the high-frequency limit of the thermoelectric power of strongly correlated materials, which can be straightforwardly implemented in available first principles LDA+DMFT programs. We explore this…
Galaxy clusters are the endpoints of structure formation and are continuously growing through the merging and accretion of smaller structures. Numerical simulations predict that a fraction of their energy content is not yet thermalized,…
We propose to compute physical properties by Monte Carlo calculations using conditional expectation values. The latter are obtained on top of the usual Monte Carlo sampling by partitioning the physical space in several subspaces or…
To calculate the solvation of hydrophobic solutes we have developed the method based on the fundamental measure treatment of the density functional theory. This method allows us to carry out calculations of density profiles and the…
The one body density matrix, momentum distribution, natural orbits and quasi hole states of 16O and 40Ca are analyzed in the framework of the correlated basis function theory using state dependent correlations with central and tensor…
We provide a fully analytical microscopic theory for the proton correlations in water ice $I_h$. We compute the full diffuse elastic neutron scattering structure factor, which we find to be in excellent quantitative agreement with Monte…
An exact analytical expression for the static structure factor $S(k)$ in disordered materials is derived from Fourier transformed neighbor distribution decompositions in real space, and permits to reconstruct the function $S(k)$ in an…
We report a beyond mean-field calculation of mass current and superfluidity fraction for a system of few bosons confined in a ring geometry in the presence of a rotating weak link induced by a potential barrier. We apply the…
Correlated density matrix theory is generalized to investigate equilibrium properties of normal Fermi Liquids such as 3He and nuclear matter at nonzero temperatures. The results also generalize the Fermi-hypernetted-chain technique that is…
By molecular dynamics simulations and free energy calculations based on Monte Carlo method, the detailed balance between Pt cluster isomers was investigated. For clusters of n<=50, stationary equilibrium is achieved in 100 ns in the…
In a recent Letter we introduced Hellmann-Feynman operator sampling in diffusion Monte Carlo calculations. Here we derive, by evaluating the second derivative of the total energy, an efficient method for the calculation of the static…
We present variational calculations of the one-body density matrices and momentum distributions for ^3He-^4He mixtures in the zero temperature limit, in the framework of the correlated basis functions theory. The ground-state wave function…
A numerical method is developed to calculate the transition temperature of double or multi-layers consisting of films of super- and normal conductors. The approach is based on a dynamic interpretation of Gorkov's linear gap equation and is…
The results from hydrodynamical TREESPH simulations of galaxy clusters are used to investigate the dependence of the final cluster X-ray properties upon the numerical resolution and the assumed star formation models for the cooled gas. A…
While standard solar model (SSM) predictions depend on approximately 20 input parameters, SSM neutrino flux predictions are strongly correlated with a single model output parameter, the core temperature $T_c$. Consequently, one can extract…
The structure and energetics of the free surface of superfluid $^4$He are studied using the diffusion Monte Carlo method. Extending a previous calculation by Vall\'es and Schmidt, which used the Green's function Monte Carlo method, we study…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
We consider a simple experimental setup, based on a harmonic confinement, where a Bose-Einstein condensate and a thermal cloud of weakly interacting alkali atoms are trapped in two different vessels connected by a narrow channel. Using the…
We describe the method allowing quantitative interpretation of absorptive images of mixtures of BEC and thermal atoms which reduces possible systematic errors associated with evaluation of the contribution of each fraction. By using known…