Related papers: Quantum Monte Carlo applied to solids
We present a cross-language C++/Python program for simulations of quantum mechanical systems with the use of Quantum Monte Carlo (QMC) methods. We describe a system for which to apply QMC, the algorithms of variational Monte Carlo and…
We introduce methodologies for highly scalable quantum Monte Carlo simulations of electron-phonon models, and report benchmark results for the Holstein model on the square lattice. The determinant quantum Monte Carlo (DQMC) method is a…
Strongly correlated quantum impurity problems appear in a wide variety of contexts ranging from nanoscience and surface physics to material science and the theory of strongly correlated lattice models, where they appear as auxiliary systems…
We report variational and diffusion quantum Monte Carlo (VMC and DMC) studies of the binding curve of the ground-state chromium dimer. We employed various single determinant (SD) or multi-determinant (MD) wavefunctions multiplied by a…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
We present a unified theory of the variational Monte Carlo (VMC) and determinant quantum Monte Carlo (DQMC) methods using a novel density matrix formulation of VMC. We introduce an efficient algorithm for VMC to compute correlation…
Diffusion Monte Carlo (DMC) is being recognized as a higher-accuracy, albeit more computationally expensive, alternative to Density Functional Theory (DFT) for energy predictions of catalytic systems. A major computational bottleneck in the…
The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger equation in atoms, molecules, solids, and a variety of model systems. AFQMC has recently witnessed…
The static-response function of strongly interacting neutron matter contains crucial information on this interacting many-particle system, going beyond ground-state properties. In the present work, we tackle this problem with quantum Monte…
Variational quantum Monte Carlo calculations are reported for the bulk GaAs semiconductor in order to present values for the ground-state energy, the lattice constant, the bulk modulus, and some derived properties. The statistical accuracy…
We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation scales linearly with the number of atoms. The reformulation is related to a recent alternative proposal for achieving linear-scaling QMC,…
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…
Auxiliary-field quantum Monte Carlo (AFQMC) has repeatedly demonstrated itself as one of the most accurate quantum many-body methods, capable of simulating both real and model systems. In this article we investigate the application of AFQMC…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
In a recent paper [Phys. Rev. E \textbf{76}, 031202 (2007)], Schmidt has proposed a Fundamental Measure Density Functional Theory for one-dimensional nonadditive hard-rod fluid mixtures and has compared its predictions for the bulk…
We develop a quantum Monte Carlo method for many fermions that allows the use of any one-particle basis. It projects out the ground state by random walks in the space of Slater determinants. An approximate approach is formulated to control…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Dynamical mean-field theory (DMFT) is one of the most widely used theoretical methods for electronic structure calculations, providing self-consistent solutions even in low-temperature regimes, which are exact in the limit of infinite…
Quasi-Monte Carlo (QMC) integration of output functionals of solutions of the diffusion problem with a log-normal random coefficient is considered. The random coefficient is assumed to be given by an exponential of a Gaussian random field…
When a system undergoes a quantum phase transition, the ground-state wave-function shows a change of nature, which can be monitored using the fidelity concept. We introduce two Quantum Monte Carlo schemes that allow the computation of…