Related papers: Towards an effective potential for the monomer, di…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
The microscopic behavior of water under different conditions and in different environments remains the subject of intense debate. A great number of the controversies arise due to the contradictory predictions obtained within different…
A reduced model, which can fold both helix and sheet structures, is proposed to study the problem of protein folding. The goal of this model is to find an unbiased effective potential that has included the effects of water and at the same…
A path integral ground state approach has been used to estimate the ground-state energy and structural properties of hydrogen fluoride molecules pinned to a one-dimensional lattice. In the simulations, the molecules are assumed to be rigid,…
In this work, results are presented of Hybrid-Monte-Carlo simulations of the tight-binding Hamiltonian of graphene, coupled to an instantaneous long-range two-body potential which is modeled by a Hubbard-Stratonovich auxiliary field. We…
We perform simulations to compute the effective potential between the centers-of-mass of two polymers with reversible bonds. We investigate the influence of the topology of the unbonded precursor (linear or ring) and the specific sequence…
The one-particle exchange in the double folded model is analyzed. To this aim the Extended Thomas-Fermi approach to the one-body density matrix is used. The nucleon- nucleon force with Yukawa, Gauss and Coulomb-type form factors are…
We study fermions in two dimensions interacting via a long-ranged 1/r potential for small particle separations and a short-ranged 1/r^3 potential for larger separations in comparison to a length scale \xi. We compute the energy of the…
For the description of an H2 molecule an effective one-electron model potential is proposed which is fully determined by the exact ionization potential of the H2 molecule. In order to test the model potential and examine its properties it…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
Large-scale Monte Carlo simulations of a phase-separating colloid-polymer mixture are performed and compared to recent experiments. The approach is based on effective interaction potentials in which the central monomers of self-avoiding…
The study of correlated mutations in alignments of homologous proteins proved to be succesful not only in the prediction of their native conformation, but also in the developement of a two-body effective potential between pairs of amino…
Three different fermion effective potentials given by series of bilinears, $\sum_j^N (\bar{\psi}_a \psi_a)^{2^j}$ , $\sum_j^N (\bar{\psi}_a \psi_a)^{j}$ and also $\sum_j^N (\bar{\psi}_a \gamma_\mu \psi_a)^{2j}$ where $a=1,...N_r$ and…
In this paper, we propose a method to describe the many-body problem of electrons in honeycomb materials via the introduction of random fields which are coupled to the electrons and have a Gaussian distribution. From a one-body approach to…
We present a new set of three-body interaction models based on the Bruch-McGee (BM) potential that are suitable for the study of the energy, structural and elastic properties of solid 4He at high pressure. Our ab initio three-body…
We investigate the properties of liquid ${}^4$He in both the normal and superfluid phases using path integral Monte Carlo simulations and recently developed ab initio potentials that incorporate pair, three-body, and four-body interactions.…
Understanding the behavior of fermion-antifermion (\(f\overline{f}\)) pairs is crucial in modern physics. These systems, governed by fundamental forces, exhibit complex interactions essential for particle physics, high-energy physics,…
The helium trimer is studied using two- and three-body soft-core potentials. Realistic helium-helium potentials present an extremely strong short-range repulsion and support a single, very shallow, bound state. The description of systems…
The effective pair potentials between different kinds of dendrimers in solution can be well approximated by appropriate Gaussian functions. We find that in binary dendrimer mixtures the range and strength of the effective interactions…
Molecular dynamics simulations and integral equation calculations of a simple equimolar mixture of diatomic molecules and monomers interacting via attractive and repulsive short-range potentials show the existence of pattern formation…