Related papers: Dissecting the hydrogen bond: a Quantum Monte Carl…
In this work, we present an off-lattice Monte Carlo model of accretion and migration of hydrogen atoms on a rough surface of carbon dust grain. The migration of physisorbed atoms by means of thermal diffusion and quantum tunnelling through…
The ground state of the bipartite $t$-$J$ model must satisfy a specific sign structure, based on which the single-hole and two-hole ground state $Ans\ddot{a}tze$ on honeycomb lattice are constructed and studied by a variational Monte Carlo…
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and…
Liquid water has been proved to be an excellent medium for specimen structure imaging by a scanning electron microscope. Knowledge of electron-water interaction physics and particularly the secondary electron yield is essential to the…
Obtaining accurate solutions to the Schr\"odinger equation is the key challenge in computational quantum chemistry. Deep-learning-based Variational Monte Carlo (DL-VMC) has recently outperformed conventional approaches in terms of accuracy,…
The Dynamic Monte Carlo (DMC) method is an established molecular simulation technique for the analysis of the dynamics in colloidal suspensions. An excellent alternative to Brownian Dynamics or Molecular Dynamics simulation, DMC is…
Ab initio quantum Monte Carlo (QMC) is a stochastic approach for solving the many-body Schr\"odinger equation without resorting to one-body approximations. QMC algorithms are readily parallelizable via ensembles of $N_w$ walkers, making…
The present manuscript revisits one of the earliest approaches to treating molecular systems within the Schr\"odinger formalism of quantum mechanics: the Heitler-London (HL) model. Originally proposed in 1927 and based on a linear…
We report first principle results for nuclear structure and optical responses of high pressure liquid hydrogen along two isotherms in the region of molecular dissociation. We employ Density Functional Theory with the vdW-DF approximation…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
We present a study of spin-unpolarized and spin-polarized two-dimensional uniform electron liquids using variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions. Ground-state VMC…
We relate properties of nearest-neighbour resonating valence bond (nnRVB) wavefunctions for $SU(g)$ spin systems on two dimensional bipartite lattices to those of fully-packed classical dimer models with potential energy $V$ on the same…
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To this end, we carry out extensive \textit{ab initio} path…
We calculate the linear and non-linear susceptibilities of periodic longitudinal chains of hydrogen dimers with different bond-length alternations using a diffusion quantum Monte Carlo approach. These quantities are derived from the changes…
In this paper we introduce a three-dimensional version of the Mercedes-Benz model to describe water molecules. In this model van der Waals interactions and hydrogen bonds are given explicitly through a Lennard-Jones potential and a Gaussian…
Diffusion Monte Carlo (DMC) is one of the most accurate techniques available for calculating the electronic properties of molecules and materials, yet it often remains a challenge to economically compute forces using this technique. As a…
We study doping on the Kagome lattice by exploring the $t-J$-model with variational Monte-Carlo. We use a number of Gutzwiller projected spin-liquid and valence bond-crystal states and compare their energies at several system-sizes. We find…
A continuous-time formulation of the Diffusion Monte Carlo method for lattice models is presented. In its simplest version, without the explicit use of trial wavefunctions for importance sampling, the method is an excellent tool for…
We present an enhanced off-lattice kinetic Monte Carlo (OLKMC) model, based on a new method for tolerant classification of atomistic local-environments that is invariant under Euclidean-transformations and permutations of atoms. Our method…
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…