Related papers: Fixed-Node Diffusion Monte Carlo of Lithium System…
We develop exact Markov chain Monte Carlo methods for discretely-sampled, directly and indirectly observed diffusions. The qualification "exact" refers to the fact that the invariant and limiting distribution of the Markov chains is the…
We modify the reweighting factor of the projector used in diffusion Monte Carlo to reduce the time-step error of the total energy. Further, we present a reweighting scheme that has the desirable feature that it is exactly size-consistent,…
We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…
Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the…
Quantum Monte Carlo methods have proven to be valuable in the study of strongly correlated quantum systems, particularly nuclear physics and cold atomic gases. Historically, such ab initio simulations have been used to study properties of…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…
We use a reactive Monte Carlo simulation method and primitive model of electrolyte to study acid-base equilibrium that controls charge regulation in colloidal systems. The simulations are performed in a semi-grand canonical ensemble in…
We review the basic outline of the highly successful diffusion Monte Carlo technique commonly used in contexts ranging from electronic structure calculations to rare event simulation and data assimilation, and propose a new class of…
Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…
Describing correlated electron systems near phase transitions has been a major challenge in computational condensed-matter physics. In this paper, we apply highly accurate fixed node quantum Monte Carlo techniques, which directly work with…
We study a resonant Bose-Fermi mixture at zero temperature by using the fixed-node diffusion Monte Carlo method. We explore the system from weak to strong boson-fermion interaction, for different concentrations of the bosons relative to the…
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…
We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on the accuracy and systematic biases that affect the electronic structure characteristics. The results show that 64 and 216 atom supercells provide an…
The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches. It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values. The key…
We compare the fixed-phase approximation with the better known, but closely related fixed-node approximation on several testing examples. We found that both approximations behave very similarly with the fixed-phase results being very close…
On the base of Diffusion Monte-Carlo method it is developed a new Complex Diffusion Monte-Carlo (CDMC) method allowing to simulate the quantum systems with complex wave function. There are no approximations on the calculation of modulus and…
We apply the diagrammatic Monte Carlo approach to three-dimensional Fermi-polaron systems with mass-imbalance, where an impurity interacts resonantly with a noninteracting Fermi sea whose atoms have a different mass. This method allows to…
All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (Li to Ne) are reported. We use trial wavefunctions of four types: single determinant Slater-Jastrow wavefunctions;…
We study, through the diffusion Monte Carlo method, a spin one-half fermion fluid, in the three dimensional Euclidean space, at zero temperature. The point particles, immersed in a uniform "neutralizing" background, interact with a…
In regimes of low signal strengths and therefore a small signal-to-noise ratio, standard data analysis methods often fail to accurately estimate system properties. We present a method based on Monte Carlo simulations to effectively restore…