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We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a…
A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is…
We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo…
We present the first Green's function Monte Carlo calculations of light nuclei with nuclear interactions derived from chiral effective field theory up to next-to-next-to-leading order. Up to this order, the interactions can be constructed…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
Quantum Monte Carlo methods are used to calculate various ground state properties of charged bosons in two dimensions, throughout the whole density range where the fluid phase is stable. Wigner crystallization is predicted at $r_s\simeq…
On the base of the diffusion Monte-Carlo method we develop the method allowing to simulate the quantum systems with complex wave function. The method is exact and there are no approximations on the simulations of the module and the phase of…
Monte Carlo evaluation is used to calculate heavy-ion elastic scattering including the center-of-mass correction and the Coulomb interaction.Angular distributions are presented for a number of nuclear pairs over a wide energy range using…
We introduce a variant to the Diffusion Monte Carlo algorithm that can be employed to study the effects of the Rashba interaction in a many electron systems. Because of the spin--orbit nature of Rashba interaction a standard algorithm…
Monte Carlo simulation code has been developed and tested for studying the passage of charged particle beams and radiation through the crystalline matter at energies from tens of MeV up to hundreds of GeV. The developed Monte Carlo code…
We introduce spin projection methods in the shell model Monte Carlo approach and apply them to calculate the spin distribution of level densities for iron-region nuclei using the complete $(pf+g_{9/2})$-shell. We compare the calculated…
We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, pair correlation function, static structure factor, and momentum density of the ground state of the two-dimensional homogeneous electron gas. We…
Monte Carlo simulations are performed to study the in-plane transport of spin-polarized electrons in III-V semiconductor quantum wells. The density matrix description of the spin polarization is incorporated in the simulation algorithm. The…
Layered material $\alpha$-RuCl$_3$ has caught wide attention due to its possible realization of Kitaev's spin liquid and its electronic structure that involves the interplay of electron-electron correlations and spin-orbit effects. Several…
While first order perturbation theory is routinely used in quantum Monte Carlo (QMC) calculations, higher-order terms present significant numerical challenges. We present a new approach for computing perturbative corrections in projection…
We introduce a novel many body method which combines two powerful many body techniques, viz., quantum Monte Carlo and coupled cluster theory. Coupled cluster wave functions are introduced as importance functions in a Monte Carlo method…
We analyze the accuracy and sample complexity of variational Monte Carlo approaches to simulate the dynamics of many-body quantum systems classically. By systematically studying the relevant stochastic estimators, we are able to: (i) prove…
We present a method based on the Path Integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose…
We study two-dimensional quantum dots using the variational quantum Monte Carlo technique in the weak-confinement limit where the system approaches the Wigner molecule, i.e., the classical solution of point charges in an external potential.…
The energy per particle of zero-temperature neutron matter is investigated, with particular emphasis on the role of the $\vec L\cdot\vec S$ interaction. An analysis of the importance of explicit spin--orbit correlations in the description…