Related papers: Diamond -> beta-tin phase transition in Si within …
In this paper, we studied the approximate scattering state solutions of the Dirac equation with the hyperbolical potential with pseudospin and spin symmetries. Using a suitable short range approximation within the formalism of functional…
We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI method…
Point defects in semiconductors are attractive candidates for quantum information science applications owing to their ability to act as spin-photon interface or single-photon emitters. However, the coupling between the change of dipole…
We introduce a new class of Sequential Monte Carlo (SMC) methods, which we call free energy SMC. This class is inspired by free energy methods, which originate from Physics, and where one samples from a biased distribution such that a given…
We report state-of-the-art quantum Monte Carlo calculations of the singlet $n \to \pi^*$ (CO) vertical excitation energy in the acrolein molecule, extending the recent study of Bouab\c{c}a {\it et al.} [J. Chem. Phys. {\bf 130}, 114107…
We present a method for optimizing the location of the fermion ground-state nodes using a combination of diffusion Monte Carlo (DMC) and projected gradient descent (PGD). A PGD iteration shifts the parameters of an arbitrary node-fixing…
The phase transition in a 3D array of classical anharmonic oscillators with harmonic nearest-neighbour coupling (discrete $\phi^4$ model) is studied by Monte Carlo (MC) simulations and by analytical methods. The model allows to choose a…
The discrete time path integral Monte Carlo (PIMC) with a one-particle density matrix approximation is applied to study the quantum phase transition in the coupled double-well chain. To improve the convergence properties, the exact action…
Substituting magnetic ions with nonmagnetic ions is a new way to study dilution. Using determinant quantum Monte Carlo calculations, we investigate an interacting Dirac fermion model with the on-site Coulomb repulsion being randomly zero on…
Motivated by recent experimental progress to read out quantum bits implemented in superconducting circuits via the phenomenon of dynamical bifurcation, transitions between steady orbits in a driven anharmonic oscillator, the Duffing…
We use the determinant Quantum Monte Carlo method (DQMC) to study the interaction-driven semimetal to antiferromagnetic insulator transition in a $\pi$-flux Hamiltonian with modulated hoppings, a model which has two species of Dirac…
The positively charged nitrogen vacancy (NV+) centre in diamond has been traditionally treated as a dark state due to the experimental lack of an optical signature. Recent computational studies have shown that it is possible for the NV+…
We make a systematical diffusion Monte Carlo (DMC) calculation for all ground state baryons in two confinement scenarios, the pairwise confinement and the three-body flux-tube confinement. With the baryons as an example, we illustrate a…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…
SrAl2Si2 crystallizes into either a semimetallic, CaAl2Si2-type, \alpha phase or a superconducting, BaZn2P2-type, \beta phase. We explore possible \alpha --Pc;Tc--> \beta transformations by employing pressure- and temperature-dependent…
Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for…
Nonequilibrium dynamics is a paramount scenario for studying quantum systems. The emergence of new features with no equilibrium counterpart, such as dynamical quantum phase transition (DQPT), has attracted wide attention. In this work, we…
The self-healing diffusion Monte Carlo algorithm (SHDMC) [Reboredo, Hood and Kent, Phys. Rev. B {\bf 79}, 195117 (2009); Reboredo, {\it ibid.} {\bf 80}, 125110 (2009)] is extended to study the ground and excited states of magnetic and…
A kinetic Monte Carlo (KMC) method is used to study the structural properties and dynamics of a supercooled binary Lennard-Jones liquid around the glass transition temperature. This technique permits us to explore the potential energy…
Applications of negatively charged nitrogen-vacancy center in diamond exploit the center's unique optical and spin properties, which at ambient temperature, are predominately governed by electron-phonon interactions. Here, we investigate…