Related papers: Two-dimensional molecular para-hydrogen and ortho-…
Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the H$_2$O molecule is well reproduced by…
The Debye-H\"uckel theory describes rigorously the thermal equilibrium of classical Coulomb fluids in the high-temperature $\beta\to 0$ regime ($\beta$ denotes the inverse temperature). It is generally believed that the Debye-H\"uckel…
We calculate the off-diagonal density matrix of the homogeneous electron gas at zero temperature using unbiased Reptation Monte Carlo for various densities and extrapolate the momentum distribution, and the kinetic and potential energies to…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
Controlling and measuring the concentration of para-D2 is an essential step toward realizing solid deuterium as an intense ultra-cold neutron (UCN) source. To this end, we implemented an experimental technique to convert para- to…
In this note, we have addressed various issues on zero temperature holographic superfluids. First, inspired by our numerical evidence for the equality between the superfluid density and particle density, we provide an elegant analytic proof…
Many body trial wave functions are the key ingredient for accurate Quantum Monte Carlo estimates of total electronic energies in many electron systems. In the Coupled Electron-Ion Monte Carlo method, the accuracy of the trial function must…
The excitation temperature T_01 derived from the relative intensities of the J = 0 (para) and J = 1 (ortho) rotational levels of H2 has been assumed to be an accurate measure of the kinetic temperature in interstellar environments. In…
We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The…
We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular…
The presence of stable topological defects in a two-dimensional (\textit{d} = 2) liquid crystal model allowing molecular reorientations in three dimensions (\textit{n} = 3) was largely believed to induce defect-mediated…
Our previous molecular dynamic simulation studies of simple two-dimensional (2D) systems \cite{matt_big} suggested that both geometrical defects (localized, large-amplitude deviations from hexagonal ordering) and topological defects…
Monte Carlo simulations are performed for the S = 1/2 XY and ferro- and antiferromagnetic Heisenberg model in two dimensions using the loop algorithm. Thermodynamic properties of all these models are investigated in wide temperature range.…
We present results and discuss methods for computing the melting temperature of dense molecular hydrogen using a machine learned model trained on quantum Monte Carlo data. In this newly trained model, we emphasize the importance of accurate…
The low temperature physics of parahydrogen (ph2) confined in cylindrical channels of diameter of the order of 1 nm is studied theoretically by Quantum Monte Carlo simulations. On varying the attractive strength of the wall of the…
Simulations of nematic-isotropic transition of liquid crystals in two dimensions are performed using an O(2) vector model characterised by non linear nearest neighbour spin interaction governed by the fourth Legendre polynomial $P\_4$. The…
In the dynamics of atoms and molecules at metal surfaces, electron-hole pair excitations can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to nonadiabatic energy loss and highly inelastic scattering.…
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 mapped the kinetic temperature structure of the Orion molecular cloud 1 with para-H2CO(303-202, 322-221, and 321-220) using the APEX 12m telescope. This is compared with the temperatures derived from the ratio of the NH3(2,2)/(1,1)…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…