Exact property estimation from diffusion Monte Carlo with minimal stochastic reconfiguration /

Our objective is to develop a diffusion Monte Carlo (DMC) algorithm to estimate the exact expectation values, ($o|^|^o), of multiplicative operators, such as polarizabilities and high-order hyperpolarizabilities, for isolated atoms and molecules. The existing forward-walking pure diffusion Monte Carlo (FW-PDMC) algorithm which attempts this has a serious bias. On the other hand, the DMC algorithm with minimal stochastic reconfiguration provides unbiased estimates of the energies, but the expectation values ($o|^|^) are contaminated by ^, an user specified, approximate wave function, when A does not commute with the Hamiltonian. We modified the latter algorithm to obtain the exact expectation values for these operators, while at the same time eliminating the bias. To compare the efficiency of FW-PDMC and the modified DMC algorithms we calculated simple properties of the H atom, such as various functions of coordinates and polarizabilities. Using three non-exact wave functions, one of moderate quality and the others very crude, in each case the results are within statistical error of the exact values.

Application of Reptation Quantum Monte Carlo and Related Methods to LiH

This work investigates mathematical details and computational aspects of Metropolis-Hastings reptation quantum Monte Carlo and its variants, in addition to the Bounce method and its variants. The issues that concern us include the sensitivity of these algorithms' target densities to the position of the trial electron density along the reptile, time-reversal symmetry of the propagators, and the length of the reptile. We calculate the ground-state energy and one-electron properties of LiH at its equilibrium geometry for all these algorithms. The importance sampling is performed with a single-determinant large Slater-type orbitals (STO) basis set. The computer codes were written to exploit the efficiencies engineered into modern, high-performance computing software. Using the Bounce method in the calculation of non-energy-related properties, those represented by operators that do not commute with the Hamiltonian, is a novel work. We found that the unmodified Bounce gives good ground state energy and very good one-electron properties. We attribute this to its favourable time-reversal symmetry in its target density's Green's functions. Breaking this symmetry gives poorer results. Use of a short reptile in the Bounce method does not alter the quality of the results. This suggests that in future applications one can use a shorter reptile to cut down the computational time dramatically.

DETALL de la acción que el día 20 de octubre de 1961 la bri gada mixta del mando del ciudadano general Santiago Tapia libró en la sierra intermedia de Pachuca al mineral del monte,derrotado al ejercito reaccionario al mando de sus principales caudillos marquez, Mejía, Zuloaga, Zires, Guerrero, Herrea y Lozada.

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Reflexiones critico-apologeticas sobre las obras del RR. P. maestro Fr. Benito Geronymo Feyjoo : en defensa de las milagrosas flores de S. Luis del Monte, de la constante pureza de fé admirable sabiduría,i utilissima doctrina de el iluminado doctor, i esclarecido martyr, B. Raimundo Lulio : de la gran erudición, i sólido juicio del clarissimo doctor el V. Fr. Nicolao de Lyra : de la famosa literatura, i constante veracidad historica de el Ilmo. , i V. D. Fr. Antonio de Guevara, i de otros clarissimos ingenios, que ilustraron al orbe literario

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Tractatus theologici juxta miram D. Thomae et cursus Salmanticensis FF. discalceatorum B. Mariae de Monte Carmeli primitivae observantiae doctrinam

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Monumenta reformationis lutheranae ex tabulariis secretioribus s. sedis, 1521-1525

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Sumario de las indulgencias y gracias concedidas por los Sumos Pontífices á los cofrades de la Santísima Virgen María del Monte Carmelo

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Aparición, revelación y milagros de la Virgen Santísima en un monte de los Alpes llamado la Saleta el día 19 de septiembre de 1846

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Ritus servandus in receptione fidelium ad Confraternitatem B.M.V. de Monte Carmelo in usu apud Carmelitas excalceatos.

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Les capetiens et la France feodale depuis le traite de Verdun jusqu'a la mort de Philippe-Auguste

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Philippe II et don Carlos, devant l'histoire

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La Tierra Santa, el Monte Libano, el Egipto y Monte Sinai o sea relación del estado presente de estos paises, extractada de los viages a Jerusalem y al Monte Sinai

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Mesures de risque d'inflation: estimations et étude de Monte Carlo.

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Maquiavelo, comentado por N. Buonaparte: Manuscrito hallado en el coche de Buonaparte después de la Batalla del Monte San Juan, el 18 de junio de 1815

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Memoria histórica del Nacional Monte de Piedad

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