Related papers: A quantum Monte Carlo based density functional for…
The equilibrium density distribution and thermodynamic properties of a Lennard-Jones fluid confined to nano-sized spherical cavities at constant chemical potential was determined using Monte Carlo simulations. The results describe both a…
We study the quasiparticle properties of a dipolar impurity immersed in a two-dimensional dipolar bath. We use the ab-initio Diffusion Monte Carlo technique to determine the polaron energy, effective mass and quasiparticle residue. We find…
Using dynamic cluster quantum Monte Carlo simulations, we study the superconducting behavior of a 1/8 doped two-dimensional Hubbard model with imposed uni-directional stripe-like charge density wave modulation. We find a significant…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
We have studied the possible existence of a supersolid phase of a two-dimensional dipolar crystal using quantum Monte Carlo methods at zero temperature. Our results show that the commensurate solid is not a supersolid in the thermodynamic…
We perform quantum Monte Carlo simulations of the itinerant-localized periodic Kondo-Heisenberg model for the underdoped cuprates to calculate the associated spin correlation functions. The strong electron correlations are shown to play a…
The short supercoiled circular DNA molecules are shown to be glassy systems and canonical Metropolis Monte Carlo simulations of the systems tend to get stuck in local metastable energy basins. A novel Monte Carlo algorithm is developed to…
In this work we introduce the Dual Boson Diagrammatic Monte Carlo technique for strongly interacting electronic systems. This method combines the strength of dynamical mean-filed theory for non-perturbative description of local correlations…
Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Monte Carlo (QMC) with single-reference trial functions to…
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called dipole-bound anions. Because long-range correlation effects…
A novel algorithm of Diagrammatic Quantum Monte Carlo in momentum representation is reported in details. New models can be studied with this algorithm. For Bose systems with attractive interaction, the algorithm is free of the well-known…
We investigate the BCS-BEC crossover in a bilayer system of fermionic dipoles at zero temperature using the fixed-node diffusion Monte Carlo technique. The dipoles are confined on two parallel planes separated by a distance $\lambda$ and…
Recent breakthrough experiments on dipolar condensates have reported the creation of supersolids, including two-dimensional arrays of quantum droplets. Droplet arrays are, however, not the only possible non-trivial density arrangement…
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…
Strong particle-plasmon interaction in electronic systems can lead to composite \emph{hole-plasmon} excitations. We investigate the emergence of similar composite quasiparticles in ultracold dipolar Fermi liquids originating from the…
The superfluid-crystal quantum phase transition of a system of purely repulsive dipolar bosons in two dimensions is studied by Quantum Monte Carlo simulations at zero temperature. We determine freezing and melting densities, and estimate…
Recent experimental discoveries of novel nematic types with polar order, including ferroelectric nematic and splay nematic have brought the resurgence of the interest in polar and modulated phases. One of the most important factors that is…
We study the behavior of a quantum dipolar Bose condensate with the Lee-Huang-Yang quantum corrections at zero temperature in the presence of weak disorder potential. We solve the underlying nonlocal Gross-Pitaevskii equation using a…
A new Monte Carlo approach is proposed to investigate the fluid-solid phase transition of the polydisperse system. By using the extended ensemble, a reversible path was constructed to link the monodisperse and corresponding polydisperse…
In conventional molecular simulation, metastable structures often survive over considerable computational time, resulting in difficulties in simulating equilibrium states. In order to overcome this difficulty, here we propose a newly…