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Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
We investigate the lattice dynamics and thermodynamics of nonmagnetic bcc vanadium as a function of temperature and pressure, using the first principles linear response linear-muffin-tin-orbital method. The calculated phonon density of…
The structural stability and phonon properties of SnSe/SnS superlattices at finite temperatures have been studied using machine learning force field molecular dynamics and the anharmonic phonon approach. The vertical SnSe/SnS superlattice…
We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. We report…
Exploratory simulations of Bose-Fermi mixtures on the three-dimensional optical lattice at finite temperature are performed by adopting the lattice quantum chromodynamics technique. We analyze the bosonic superfluid transition and its…
Long chains of the HP lattice protein model are studied by the Multi-Self-Overlap Ensemble(MSOE) Monte Carlo method, which was developed recently by the authors. MSOE successfully finds the lowest energy states reported before for sequences…
The phase diagram at zero temperature of a lattice SU(2) scalar-fermion model in (2+1) dimensions is studied numerically and with Mean-Field methods. Special attention is devoted to the strong coupling regime. We have developed a new method…
The Holstein model of spinless fermions interacting with dispersionless phonons in one dimension is studied by a Green's function Monte Carlo technique. The ground state energy, first fermionic excited state, density wave correlations, and…
The momentum diffusion coefficient for heavy quarks is studied in a deconfined gluon plasma in the static approximation by investigating a correlation function of the color electric field using Monte Carlo techniques. The diffusion…
Phonon Monte Carlo (PMC) is a versatile stochasic technique for solving the Boltzmann transport equation for phonons. It is particularly well suited for analyzing thermal transport in structures that have real-space roughness or are too…
We consider a two dimensional Kondo lattice model with exchange J and hopping t in which three out of four impurity spins are removed in a regular way. At the particle-hole symmetric point the model may be studied with auxiliary field…
First principles-based predictions of lattice thermal conductivity (TC) from perturbation theory have achieved significant success. Usually, it only included three-phonon (3ph) scattering processes, only recently four-phonon (4ph)…
We study the effect of Coulomb interaction between charge carriers on the properties of graphene monolayer, assuming that the strength of the interaction is controlled by the dielectric permittivity of the substrate on which the graphene…
Two-nucleon momentum distributions are calculated for the ground states of 3He and 4He as a function of the nucleons' relative and total momenta. We use variational Monte Carlo wave functions derived from a realistic Hamiltonian with two-…
We present a temperature-independent Monte Carlo method for the determination of the density of states of lattice proteins that combines the fast ground-state search strategy of the nPERM chain growth and multicanonical reweighting for…
We theoretically investigate the dynamical stability of one-dimensional fullerene polymers by computing the phonon dispersion relations within the atomistic approach. We find that only seven models among 54 models proposed previously [J.…
We calculate the low temperature properties of an acoustic polaron in three dimensions in thermal equilibrium at a given temperature using a specialized path integral Monte Carlo method. In particular we find numerical evidence that the…
Electron transport in Ge at various temperatures down to 20 mK has been investigated using particle Monte Carlo simulation taking into account ionized impurity and inelastic phonon scattering. The simulations account for the essential…
The dynamics of instantons and anti-instantons in lattice QCD can be studied by analysing the action and topological charge of configurations as they approach a self-dual or anti-self-dual state, i.e. a state in which S/S_0=|Q|. We use…
We have determined the ground-state energies of para-H$_2$ clusters at zero temperature using the diffusion Monte Carlo method. The liquid or solid character of each cluster is investigated by restricting the phase through the use of proper…