Related papers: Energy estimators for random series path-integral …
We present a discrete total variation calculus in Hamiltonian formalism in this paper. Using this discrete variation calculus and generating functions for the flows of Hamiltonian systems, we derive two-step symplectic-energy integrators of…
Monte-Carlo methods for zero energy quantum scattering are developed. Starting from path integral representations for scattering observables, we present results of numerical calculations for potential scattering and scattering off a…
We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo…
This paper shows a simple implementation of the Histogram Method for extrapolations in Monte Carlo simulations, using the moments of the operators that define the energy, instead of their histogram. This implementation is suitable for…
An efficient multigrid Monte-Carlo algorithm for calculating the ground state of the hydrogen atom using path integral is presented. The algorithm uses a unigrid approach. The action integral near r=0 is modified so that the correct values…
The emergence of second-generation high temperature superconducting tapes has favored the development of large-scale superconductor systems. The mathematical models for superconductors have evolved from simple analytical models to complex…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
In this paper we discuss near-Hagedorn string thermodynamics starting from the explicit path integral derivation recently found by JHEP 0607 (2006) 031. Their result is extended and the validity is checked by comparing with some known exact…
Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scales in practice. Transition path sampling overcomes this…
A new hybrid approach to air shower simulations is described. At highest energies, each particle is followed individually using the traditional Monte Carlo method; this initializes a system of cascade equations which are applicable for…
Two path integral representations for the $T$-matrix in nonrelativistic potential scattering are derived and proved to produce the complete Born series when expanded to all orders. They are obtained with the help of "phantom" degrees of…
In this paper, we develop a framework to construct energy-preserving methods for multi-components Hamiltonian systems, combining the exponential integrator and the partitioned averaged vector field method. This leads to numerical schemes…
The principles behind the computation of protein-ligand binding free energies by Monte Carlo integration are described in detail. The simulation provides gas-phase binding free energies that can be converted to aqueous energies by solvation…
A method for computing the thermopower in interacting systems is proposed. This approach, which relies on Monte Carlo simulations, is illustrated first for a diatomic chain of hard-point elastically colliding particles and then in the case…
We discuss the methodology of quantum Monte Carlo calculations of the effective mass based on the static self energy, $\Sigma(k,0)$. We then use variational Monte Carlo calculations of $\Sigma(k,0)$ of the homogeneous electron gas at…
We calculate the melting line of atomic hydrogen and deuterium up to 900 GPa with path-integral Monte Carlo using a machine-learned interatomic potential. We improve upon previous simulations of melting by treating the electrons with…
Quantum Monte Carlo methods are powerful tools for studying quantum many-body systems but face difficulties in accessing excited states and in treating sign problems. We present a continuous-time path-integral Monte Carlo method for…
In the study of phase transitions a very few models are accessible to exact solution. In the most cases analytical simplifications have to be done or some numerical technique has to be used to get insight about their critical properties.…
The quantum theory of the Friedmann cosmological model with dust and cosmological constant ($\Lambda$) is not exactly solvable analytically. We apply Path Integral Monte Carlo (PIMC) techniques to study its quantum dynamics using the…
We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. We report…