Diffusion Quantum Monte Carlo
Mostrando 1-8 de 8 artigos, teses e dissertações.
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1. Métodos Monte Carlo Quântico e Outer Valence Green s function aplicados na obtenção de energias de ionização de sistemas atômicos e moleculares e na construção e interpretação de diagramas de correlação / Quantum Monte Carlo and Outer Valence Green s function methods applied to obtain ionization energies of atomic and molecular systems and to construction and interpretation of correlation diagrams
The study was divided into 4 parts: Simple Ionization Energies: We evaluated the ability of MQC and OVGF methods in describing the values of the ionization energy of valence and core and tested the use of relaxed wave functions. The range of deviations obtained with the method of diffusion quantum Monte Carlo (MCQD), in relation to the experimental values, i
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 25/03/2011
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2. Aplicação do metodo Monte Carlo Quantico de Difusão no calculo de energias de ionização de camadas interna e valencia em moleculas simples / Application of Diffusion Quantum Monte Carlo method to calculate inner and valence shells ionization energies in simple molecules
Os métodos Monte Carlo Quântico (MCQ) são métodos estocásticos de resolução da equação de Schrödinger que vêm se mostrando como uma alternativa recente e promissora para o cálculo de propriedades eletrônicas. Dentre esses métodos, o Monte Carlo Quântico de Difusão (MCQD) é um dos mais utilizados e baseia-se na solução da equação de Schr�
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 17/07/2009
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3. Estudos de propriedades de muitos corpos em sistemas confinados : simulacões via Monte Carlo Quântico
The Quantum Monte Carlo Method has been constituted in a powerful ab-initio tool which can afford accurate estimates of the ground-state properties of quantum many-body systems. With this subject in mind, we first present a review of the method in the well-known variations: the Variational Monte Carlo and Diffusion Monte Carlo. We have applied both methods t
Publicado em: 2009
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4. Ground state energy of charged particles clusters by quantum Monte Carlo method
Using variational and diffusion Monte Carlo methods, we have calculated the ground state energy of spinless charged particles (for N < 10) interacting through a repulsive Coulomb potential, moving in two-dimensions and kept together by an external parabolic potential. Using a very simple trial wave function, we obtain results comparable to those of a sophist
Brazilian Journal of Physics. Publicado em: 2006-09
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5. Volmer-Weber growth of CdTe on silicon: a one-dimension Monte Carlo model
In the last few years intense efforts have been devoted to the growth and characterization of semiconductor nanostrucutures. In particular, quantum dots of CdTe grown by hot wall epitaxy on Si(111) substrates constitute a very interesting example. CdTe/Si systems follow the Volmer-Weber growth mode with nucleation of 3D CdTe islands on the Si substrate even
Brazilian Journal of Physics. Publicado em: 2006-06
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6. Incorporação da teoria de matriz densidade no metodo Monte Carlo Quantico aplicado na obtenção de potenciais de ionização de valencia e de caroço / Incorporation of the density matrix theory in the Quantum Monte Carlo method applied in the calculation of valence and core ionization potentials
Quantum Monte Carlo (MCQ) is an stochastic method that makes possible to solve the Schrödinger equation. The two most common approachs are: the variational Monte Carlo (MCV) and diffusion Monte Carlo (MCD). The implementation of MCQ presented close results to the experimental values for a great number of systems. However, it does not represent excited state
Publicado em: 2006
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7. Theoretical innovation and computational experiments in Quantum Monte Carlo / Inovações teoricas e experimentos computacionais em Monte Carlo Quantico
The Hartree-Fock method (HF) is the principal strategy used in theoretical chemistry for electronic structure calculations. Although valuable results can be obtain with HF, this method has deficiencies in the treatment of some systems, which are related mainly with electronic correlation. Several methods were developed, known as "post-Hartree-Fock", in arder
Publicado em: 2005
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8. Synaptic transmission at visualized sympathetic boutons: stochastic interaction between acetylcholine and its receptors.
Excitatory postsynaptic currents (EPSCs) were recorded with loose patch electrodes placed over visualized boutons on the surface of rat pelvic ganglion cells. At 34 degrees C the time to peak of the EPSC was about 0.7 ms, and a single exponential described the declining phase with a time constant of about 4.0 ms; these times were not correlated with changes