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Showing 1 to 20 of 30 for “"quantum monte carlo (qmc)"”.
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Quantum Monte Carlo With a *Stochastic Poisson Solver
"Quantum Monte Carlo (QMC) is an extremely powerful method to treat many-body systems. Usually QMC has been applied in cases where the interaction potential has a simple analytic form, like the 1/r Coulomb potential. However, in a complicated environment as in a semiconductor heterostructure, the …
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Quantum monte carlo with a stochastic potential solver
"Quantum Monte Carlo (QMC) is an extremely powerful method to treat many-body systems. Usually QMC has been applied in cases where the interaction potential has a simple analytic form, like the 1=r Coulomb potential. However, in a complicated environment as in a semiconductor heterostructure, the …
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Quantum Monte Carlo methods for molecular systems: New developments and applications
… been to: (i) expand the applicability of the quantum Monte Carlo (QMC) methods to larger molecular systems and check the reliability of traditional approaches, (ii) determine the impact of correlation energy on a variety of systems in which correlation is important, (iii) investigate new …
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Quantum Monte Carlo methods for molecular systems: New developments and applications
… been to: (i) expand the applicability of the quantum Monte Carlo (QMC) methods to larger molecular systems and check the reliability of traditional approaches, (ii) determine the impact of correlation energy on a variety of systems in which correlation is important, (iii) investigate new …
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Developing force field parameters for water interacting with graphene and graphene-like materials
… We begin with benchmark quality first principles quantum Monte Carlo (QMC) calculations on the interaction energy between water and surface, which are used to validate random phase approximation (RPA) calculations. We then proceed with RPA to derive force field parameters, which are used to …
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First principles quantum Monte Carlo study of correlated electronic systems
… superconductivity, superfluidity, fractional quantum Hall effect, and Mott insulator. Strongly correlated systems have been an important subject of condensed matter physics for several decades, especially after the discovery of high temperature cuprate superconductors. In this thesis, we apply …
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MICROSCOPIC THEORY OF INFINITE NUCLEAR MATTER AND NON-EMPIRICAL ENERGY FUNCTIONALS
… nuclear matter calculations. The ab initio Quantum Monte Carlo (QMC) and Self-consistent Green’s functions (SCGF) methods are employed to study nuclear matter. An extension of SCGF based on the algebraic diagrammatic construction (ADC-SCGF) is developed to include Gorkov pairing …
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Establishing framework of quantum Monte Carlo calculation on II-V semiconductor
… of material, due to accurate description of quantum mechanical behavior of electrons. However, many body interaction of electrons restrict the size of calculations to few number of elec- trons. Density functional theory (DFT) is one of the solution, which circumvents the many body interaction …
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Quantum Monte Carlo: Applications of the Twist -Averaged Boundary Conditions and the Calculation of Forces
Quantum Monte Carlo (QMC) method is a powerful simulation tool for studying the properties of physical and chemical systems. The application of QMC to extended systems subjects to finite size effects because the simulation is often done with a small system in a super cell geometry. Periodic …
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Application of quantum Monte Carlo methods to molecular potential energy surfaces
… parallelized is a computational technique called quantum Monte Carlo (QMC). QMC methods scale with the number of electrons as n<sup>3</sup> and have been found to scale almost linearly with the number of processors, even beyond 500,000 cores. However, despite the favorable scaling towards large …
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Application of quantum Monte Carlo methods to excitonic and electronic systems
… with the application and development of quantum Monte Carlo (QMC) methods. We begin by proposing a technique to maximise the efficiency of the extrapolation of DMC results to zero time step, finding that a relative time step ratio of 1:4 is optimal. We discuss the post-processing of QMC …
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Quantum Monte Carlo: Applications of the Twist-averaged Boundary Conditions and the Calculation of Forces
Quantum Monte Carlo(QMC) method is a powerful simulation tool for studying the properties of physical and chemical systems. The application of QMC to extended systems subjects to finite size effects because the simulation is often done with a small system in a super cell geometry. Periodic boundary …
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Backflow and pairing wave function for quantum Monte Carlo methods
Quantum Monte Carlo (QMC) methods are a class of stochastic techniques that can be used to compute the properties of electronic systems accurately from first principles. This thesis is mainly concerned with the development of trial wave functions for QMC. An extension of the backflow transformation …
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Improved wave functions for quantum Monte Carlo
Quantum Monte Carlo (QMC) methods can yield highly accurate energies for correlated quantum systems. QMC calculations based on many-body wave functions are considerably more accurate than density functional theory methods, and their accuracy rivals that of the most sophisticated quantum chemistry …
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A search for superconductivity in conjugated polymers
… we have performed a modified worldline quantum Monte Carlo (QMC) algorithm concentrating on the polymer cis-polyacetylene at finite temperatures. The Hamiltonian used is that of the extended Su-Schrieffer-Heeger discrete tight-binding electron-lattice model which incorporates on-site and …
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High-accuracy electronic structure quantum Monte Carlo for molecular systems
Quantum Monte Carlo (QMC) is one of the most promising methods for solving quantum many-body problems. QMC combines known analytical properties of wave functions, results from other methods, and stochastic techniques, into a powerful tool for investigation of the electronic structure of real …
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Monte Carlo methods: application to hydrogen gas and hard spheres
Quantum Monte Carlo (QMC) methods are among the most accurate for computing ground state properties of quantum systems. The two major types of QMC we use are Variational Monte Carlo (VMC), which evaluates integrals arising from the variational principle, and Diffusion Monte Carlo (DMC), which …
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Quantum Monte Carlo for accurate energies and materials design
Quantum Monte Carlo (QMC) is an electronic structure calculation method that is capable of calculating incredibly accurate solutions of Schrödinger equation of quantum mechanics for real systems. However, QMC is computationally very expensive compared to density functional theory (DFT) method, such …
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Study of Ultracold Fermi Gases in the BCS-BEC Crossover: Quantum Monte Carlo Methods, Hydrodynamics and Local Density Approximation.
… and also for addressing fundamental issues of quantum mechanics as well as for simulating more complex physical systems such as those encountered in condensed matter. Even if the effective hamiltonian of ultracold gases can be simple, due to the diluteness of the system and the low temperature, …
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Accurate Treatments of Electronic Correlation: Phase Transitions in an Idealized 1D Ferroelectric and Modelling Experimental Quantum Dots
"Quantum Monte Carlo (QMC) is one of the most powerful methods for solving many body problems in Physics and Chemistry. MC sampling allows one to measure physical properties systems with very complicated wave functions that incorporate correlation between the electrons. Additionally, QMC has O(N3) …
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