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Science, 1986
An outline of a random walk computational method for solving the Schrödinger equation for many interacting particles is given, together with a survey of results achieved so far and of applications that remain to be explored. Monte Carlo simulations can be used to calculate accurately the bulk properties of the light elements hydrogen, helium, and ...
D, Ceperley, B, Alder
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An outline of a random walk computational method for solving the Schrödinger equation for many interacting particles is given, together with a survey of results achieved so far and of applications that remain to be explored. Monte Carlo simulations can be used to calculate accurately the bulk properties of the light elements hydrogen, helium, and ...
D, Ceperley, B, Alder
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Linear-Scaling Quantum Monte Carlo Calculations
Physical Review Letters, 2001Abstract This study demonstrates linear scaling with system size in fixednode diffusion QMC calculations with pseudopotentials for carbon fullerenes and for hydrogenated silicon clusters with nearly 1000 valence electrons. The range covered is C20 to C18o and SiH4 to Si211H140, The calculations were carried out with standard ...
A J, Williamson +2 more
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Current Opinion in Solid State and Materials Science, 1997
Abstract Progress has been made in the development and applications of quantum Monte Carlo methods for calculations of many-body systems over the past year. Significant advances in methodology, such as new forms of trial wave functions, improved calculations of periodical systems and algorithm developments, have been commented upon, as have ...
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Abstract Progress has been made in the development and applications of quantum Monte Carlo methods for calculations of many-body systems over the past year. Significant advances in methodology, such as new forms of trial wave functions, improved calculations of periodical systems and algorithm developments, have been commented upon, as have ...
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Quantum Monte Carlo Simulations
AIP Conference Proceedings, 2009In these lecture notes we present an introduction to modern quantum Monte Carlo methods for strongly correlated quantum lattice models. After an introduction to classical Monte Carlo methods we will present the loop algorithm, directed loop algorithm, worm algorithm, Wang‐Landau sampling for quantum systems, and continuous‐time algorithms for quantum ...
Matthias Troyer +3 more
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1987
Monte Carlo methods allow us to explore the properties of interacting many-body quantum systems. Here we discuss what we have learned about (1) the 2-D XXZ spin-1/2 system and (2) superconductivity near a Van Hove singularity from simulations; and comment on future needs and prospects.
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Monte Carlo methods allow us to explore the properties of interacting many-body quantum systems. Here we discuss what we have learned about (1) the 2-D XXZ spin-1/2 system and (2) superconductivity near a Van Hove singularity from simulations; and comment on future needs and prospects.
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2007
Abstract Monte Carlo methods are a class of computational algorithms for simulating the behavior of a wide range of various physical and mathematical systems (with many variables). Their utility has increased with general availability of fast computers, and new applications are continually forthcoming.
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Abstract Monte Carlo methods are a class of computational algorithms for simulating the behavior of a wide range of various physical and mathematical systems (with many variables). Their utility has increased with general availability of fast computers, and new applications are continually forthcoming.
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WIREs Computational Molecular Science, 2011
AbstractSimulations of complex systems have seen rapid progress over the last decade not only due to the continuous acceleration of computer resources but also due to improvements of methods and algorithms. Simulations complement experiments and model calculations in the effort to get insight into complex systems such as materials, complex liquids, or ...
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AbstractSimulations of complex systems have seen rapid progress over the last decade not only due to the continuous acceleration of computer resources but also due to improvements of methods and algorithms. Simulations complement experiments and model calculations in the effort to get insight into complex systems such as materials, complex liquids, or ...
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2016
Featuring detailed explanations of the major algorithms used in quantum Monte Carlo simulations, this is the first textbook of its kind to provide a pedagogical overview of the field and its applications. The book provides a comprehensive introduction to the Monte Carlo method, its use, and its foundations, and examines algorithms for the simulation of
James Gubernatis +2 more
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Featuring detailed explanations of the major algorithms used in quantum Monte Carlo simulations, this is the first textbook of its kind to provide a pedagogical overview of the field and its applications. The book provides a comprehensive introduction to the Monte Carlo method, its use, and its foundations, and examines algorithms for the simulation of
James Gubernatis +2 more
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Noncovalent Interactions by Quantum Monte Carlo
Chemical Reviews, 2016Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-body problems such as the stationary Schrödinger equation. The review introduces basic notions of electronic structure QMC based on random walks in real space as well as its advances and adaptations to systems with noncovalent interactions.
Matúš, Dubecký +2 more
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Rydberg states with quantum Monte Carlo
The Journal of Chemical Physics, 2006Calculations on Rydberg states are performed using quantum Monte Carlo methods. Excitation energies and singlet-triplet splittings are calculated for two model systems, the carbon atom (P3 and P1) and carbon monoxide (Σ1 and Σ3). Kohn-Sham wave functions constructed from open-shell localized Hartree-Fock orbitals are used as trial and guide functions ...
Bande A +3 more
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