Related papers: Towards an effective potential for the monomer, di…
We present results on the accurate one-dimensional (1D) modeling of simple atomic and molecular systems excited by strong laser fields. We use atomic model potentials that we derive from the corrections proposed earlier using the reduced…
Electronic structure methods offer in principle accurate predictions of molecular properties, however, their applicability is limited by computational costs. Empirical methods are cheaper, but come with inherent approximations and are…
The effect of three-body interatomic contributions in the equation of state of 4He are investigated. A recent two-body potential together with the Cohen and Murrell (Chem. Phys. Lett. 260, 371 (1996)) three-body potential are applied to…
The hard-sphere potential has become a cornerstone in the study of both molecular and complex fluids. Despite its mathematical simplicity, its implementation in fixed time-step molecular simulations remains a formidable challenge due to the…
For fermions with degenerate single-particle energy levels, the usual relation between the total number of particles and the chemical potential $\mu $ is only satisfied for a specific number of particles, i.e. those leading to closed…
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
The Lee-Suzuki iteration method is used to include the folded diagrams in the calculation of the two-body effective interaction $v^{(2)}_{\rm eff}$ between two nucleons in a no-core model space. This effective interaction still depends upon…
We present a study of the role played by realistic three-body forces in providing a reliable monopole component of the effective shell-model Hamiltonian. To this end, starting from a nuclear potential built up within the chiral perturbation…
Solutions of interacting linear polymers are mapped onto a system of ``soft'' spherical particles interacting via an effective pair potential. This coarse-graining reduces the individual monomer-level description to a problem involving only…
We use the thread model for linear chains of interacting monomers, and the ``polymer reference interaction site model'' (PRISM) formalism to determine the monomer-monomer pair correlation function $h_{mm}(r)$ for dilute and semi-dilute…
A simple approximation which captures some non-perturbative aspects of the one electron Green function of strongly interacting Fermion systems is developed. It provides a way to go one step beyond the usual dilute limit since…
In quantum simulation, many-body phenomena are probed in controllable quantum systems. Recently, simulation of Bose-Hubbard Hamiltonians using cold atoms revealed previously hidden local correlations. However, fermionic many-body Hubbard…
Hydrogen bonds are a common feature in protein folding and aggregation. Due to their chemical peculiarities in terms of strength and directionality, a particular attention must be paid to the definition of the hydrogen bond potential…
This contribution briefly reviews some recent work demonstrating the partial breakdown of the colloidal fluid <--> atomic fluid analogy. The success of liquid state theory for atomic fluids stems in part from the van der Waals picture,…
To study the possibility of a fluid-fluid phase transition, we analyze a three-dimensional soft-core isotropic potential for a one-component system. We utilize two independent numerical approaches, (i) integral equation in the…
The traditional nuclear shell model approach is extended to include many-body forces. The empirical Hamiltonian with a three-body force is constructed for the identical nucleons on the 0f7/2 shell. Manifestations of the three-body force in…
Materials used in commercial D-T fusion reactors will be exposed to irradiation and a mixture of helium and hydrogen plasma. Modeling the microstructural evolution of such materials requires the use of large-scale molecular dynamics…
We present new trial wave-functions which include 3-body correlations into the backflow coordinates and a 4-body symmetric potential. We show that our wavefunctions lower the energy enough to stabilize the ground state energies of normal…