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We develop a formalism to directly evaluate the matrix of force constants within a Quantum Monte Carlo calculation. We utilize the matrix of force constants to accurately relax the positions of atoms in molecules and determine their…
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these…
The processing and material properties of commercial organic semiconductors, for e.g. fullerenes is largely controlled by their precise arrangements, specially intermolecular symmetries, distances and orientations, more specifically,…
Fermionic cold atoms in optical traps provide viable quantum simulators of correlation effects in electronic systems. For dressed Rydberg atoms in two-dimensional traps with out-of-plane dipole moments, a realistic model of the pairwise…
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their…
We determine the resonating-valence-bond (RVB) state in graphene using real-space quantum Monte Carlo with correlated variational wave functions. Variational and diffusion quantum Monte Carlo (DMC) calculations with…
The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between the molecule and the surface, the binding is typically…
A GW calculation based on a truncated Coulomb interaction with an added small q limit was applied to 2D van der Waals heterolayered structures, and the Kane dispersion model was used to determine the accurate band gap edge. All ab initio…
We examined the reliability of exchange-correlation functionals for molecular encapsulations combined by van der Waals forces, comparing their predictions with those of diffusion Monte Carlo method. We established that functionals with D3…
We develop a variational Monte Carlo (VMC) method for electron-phonon coupled systems. The VMC method has been extensively used for investigating strongly correlated electrons over the last decades. However, its applications to…
An appropriate iterative scheme for the minimization of the energy, based on the variational Monte Carlo (VMC) technique, is introduced and compared with existing stochastic schemes. We test the various methods for the 1D Heisenberg ring…
We use a diffusion Monte Carlo method to calculate the lowest energy state of a uniform gas of bosons interacting through different model potentials, both strictly repulsive and with an attractive well. We explicitly verify that at low…
We report diffusion quantum Monte Carlo calculations of the interlayer binding energy of bilayer graphene. We find the binding energies of the AA- and AB-stacked structures at the equilibrium separation to be 11.5(9) and 17.7(9) meV/atom,…
We develop a diagrammatic scattering theory for interacting bosons in a three-dimensional, weakly disordered potential. Based on a microscopic N-body scattering theory, we identify the relevant diagrams including elastic and inelastic…
We investigate Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions. Several variants of the basic techniques are studied, including limiting the variations in the weighting factors which arise in…
We study beryllium dihydride (BeH$_2$) and acetylene (C$_2$H$_2$) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the…
We determine the energetically lowest lying states in the BEC-BCS crossover regime of s-wave interacting two-component Fermi gases under harmonic confinement by solving the many-body Schrodinger equation using two distinct approaches.…
We report results of both the Diffusion Quantum Monte Carlo (DMC) and Reptation Quantum Monte Carlo (RMC) methods on the potential energy curve of the helium dimer. We show that it is possible to obtain a highly accurate description of the…
A faithful description of chemical processes requires exploring extended regions of the molecular potential energy surface (PES), which remains challenging for strongly correlated systems. Transferable deep-learning variational Monte Carlo…
The density of electronic one-particle states in monolayer graphene is studied by performing the Hybrid Monte-Carlo simulations of the tight-binding model for electrons on the pi orbitals of carbon atoms which make up the graphene lattice.…