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A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction…

Chemical Physics · Physics 2015-06-04 F. R. Petruzielo , Julien Toulouse , C. J. Umrigar

Conventional diagonalization methods to calculate nuclear energy levels in the framework of the configuration-interaction (CI) shell model approach are prohibited in very large model spaces. The shell model Monte Carlo (SMMC) is a powerful…

Nuclear Theory · Physics 2025-01-08 Y. Alhassid , M. Bonett-Matiz , C. N. Gilbreth , S. Vartak

We present an elementary and self-contained account of the analogies existing between classical diffusion and the imaginary-time evolution of quantum systems. These analogies are used to develop a new quantum simulation method which allows…

Condensed Matter · Physics 2007-05-23 S. Baroni , S. Moroni

In recent years, a better understanding of the Monte Carlo method has provided us with many new techniques in different areas of statistical physics. Of particular interest are so called cluster methods, which exploit the considerable…

Statistical Mechanics · Physics 2007-05-23 Werner Krauth

A rich literature has been produced on the quantum states of atoms and molecules confined into infinite potential wells with a specified symmetry. Apart from their interest as basic quantum systems, confined atoms and molecules are useful…

Chemical Physics · Physics 2019-04-03 Savino Longo , Gaia Micca Longo , Domenico Giordano

This Perspective focuses on the several overlaps between quantum algorithms and Monte Carlo methods in the domains of physics and chemistry. We will analyze the challenges and possibilities of integrating established quantum Monte Carlo…

Quantum Physics · Physics 2024-09-26 Guglielmo Mazzola

The shell-model Monte Carlo (SMMC) technique transforms the traditional nuclear shell-model problem into a path-integral over auxiliary fields. We describe below the method and its applications to four physics issues: calculations of sdpf-…

Nuclear Theory · Physics 2009-10-31 D. J. Dean , J. A. White

We investigate ways of accurately simulating the propagation of energetic charged particles over small times where the standard Monte Carlo approximation to diffusive transport breaks down. We find that a small-angle scattering procedure…

Astrophysics · Physics 2009-11-07 R. J. Protheroe , A. Meli , A. -C Donea

We perform quantum Monte Carlo (QMC) calculations to determine minimum energy pathways of simple chemical reactions, and compare the computed geometries and reaction barriers with those obtained with density functional theory (DFT) and…

Chemical Physics · Physics 2015-06-12 Sebastiano Saccani , Claudia Filippi , Saverio Moroni

Monte Carlo techniques based on indivisible energy packets are described for computing light curves and spectra for 3-D supernovae. The radiative transfer is time-dependent and includes all effects of O(v/c). Monte Carlo quantization is…

Astrophysics · Physics 2009-11-10 L. B. Lucy

We review the method of stochastic error correction which eliminates the truncation error associated with any subspace diagonalization. Monte Carlo sampling is used to compute the contribution of the remaining basis vectors not included in…

High Energy Physics - Lattice · Physics 2009-10-31 Dean Lee

Quantum Monte Carlo methods have proven to be valuable in the study of strongly correlated quantum systems, particularly nuclear physics and cold atomic gases. Historically, such ab initio simulations have been used to study properties of…

Nuclear Theory · Physics 2012-10-26 J. Carlson , Stefano Gandolfi , Alexandros Gezerlis

A simple and efficient method for quantum Monte Carlo simulation is presented, based on discretization of the action in the path integral, and a Gaussian averaging of the potential, which works well e.g. with the Coulomb potential.

Computational Physics · Physics 2007-05-23 Jan Myrheim

Recently, a Monte Carlo method has been presented which allows for the form-free retrieval of size distributions from isotropic scattering patterns, complete with uncertainty estimates linked to the data quality. Here, we present an…

Data Analysis, Statistics and Probability · Physics 2013-03-13 Brian R. Pauw , Masato Ohnuma , Kenji Sakurai , Enno A. Klop

Scattering processes are a fundamental way of experimentally probing distributions and properties of systems in several areas of physics. Considering two-body scattering at low energies, when the de Broglie wavelength is larger than the…

Quantum Physics · Physics 2023-08-01 Mathias Macêdo-Lima , Lucas Madeira

The numerical algorithm of the inverse quantum scattering is developed. This algorithm is based on the Marchenko theory, and includes three steps. The first one is the algebraic Pade approximation of the unitary S-matrix, what is realized…

Nuclear Theory · Physics 2007-05-23 N. A. Khokhlov , V. A. Knyr

We describe an efficient Monte Carlo algorithm for a restricted class of scattering problems in radiation transfer. This class includes many astrophysically interesting problems, including the scattering of ultraviolet and visible light by…

Astrophysics · Physics 2007-05-23 Alan M. Watson , William J. Henney

Quantum Monte Carlo methods are powerful numerical tools to accurately solve the Schr\"odinger equation for nuclear systems, a necessary step to describe the structure and reactions of nuclei and nucleonic matter starting from realistic…

Nuclear Theory · Physics 2020-05-01 Stefano Gandolfi , Diego Lonardoni , Alessandro Lovato , Maria Piarulli

An ultracold Fermi gas with a zero-range attractive potential in the unitary limit is investigated using variational and diffusion Monte Carlo methods. Previous calculations have used a finite range interactions and extrapolate the results…

Quantum Gases · Physics 2015-06-23 Renato Pessoa , S. A. Vitiello , K. E. Schmidt

The following electromagnetism (EM) inverse problem is addressed. It consists in estimating local radioelectric properties of materials recovering an object from global EM scattering measurements, at various incidences and wave frequencies.…

Applications · Statistics 2015-06-12 François Giraud , Pierre Minvielle , Pierre Del Moral
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