相关论文: Exact special twist method for quantum Monte Carlo…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
Researchers in physical science aim to uncover universal features in strongly interacting many-body systems, often hidden in complicated observables like entanglement entropy (EE). The non-local nature of EE makes it challenging to compute…
We recently developed a scheme to use low-cost calculations to find a single twist angle where the couple cluster doubles energy of a single calculation matches the twist-averaged coupled cluster doubles energy in a finite unit cell. We…
Monte-Carlo simulations are routinely used for estimating the scaling exponents of complex systems. However, due to finite-size effects, determining the exponent values is often difficult and not reliable. Here we present a novel technique…
We propose a staggered mesh method for correlation energy calculations of periodic systems under the random phase approximation (RPA), which generalizes the recently developed staggered mesh method for periodic second order…
Based on the recently developed resummation-based quantum Monte Carlo method for the SU($N$) spin and loop-gas models, we develop a new algorithm, dubbed ResumEE, to compute the entanglement entropy (EE) with greatly enhanced efficiency.…
Despite the unitary evolution of closed quantum systems, long-time expectation of local observables are well described by thermal ensembles, providing the foundation of quantum statistical mechanics. A promising route to understanding this…
Convergence of path integral simulations requires a substantial number of beads when quantum effects are significant. Traditional Trotter scaling approaches estimate the continuum limit through extrapolation, however they are restricted to…
Small system sizes are a well known source of error in DFT calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds,…
Precise control of quantum systems is of fundamental importance for quantum device engineering, such as is needed in the fields of quantum information processing, high-resolution spectroscopy and quantum metrology. When scaling up the…
We review the use of continuum quantum Monte Carlo (QMC) methods for the calculation of energy gaps from first principles, and present a broad set of excited-state calculations carried out with the variational and fixed-node diffusion QMC…
We introduce an exact Monte Carlo approach to the statistics of discrete quantum systems which does not rely on the standard fragmentation of the imaginary time, or any small parameter. The method deals with discrete objects, kinks,…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…
An error control technique aimed to assess the quality of smoothed finite element approximations is presented in this paper. Finite element techniques based on strain smoothing appeared in 2007 were shown to provide significant advantages…
The efficient evaluation of high-dimensional integrals is of importance in both theoretical and practical fields of science, such as data science, statistical physics, and machine learning. However, exact computation methods suffer from the…
Extended solids are frequently simulated as finite systems with periodic boundary conditions, which due to the long-range nature of the Coulomb interaction may lead to slowly decaying finite- size errors. In the case of Quantum-Monte-Carlo…
A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength…
We present a recently developed projector quantum Monte Carlo method for calculations of electronic structure in systems with spin-orbit interactions. The method solves for many-body eigenstates in the presence of spin-orbit using the…
In the context of global/goal-oriented error estimation applied to computational mechanics, the need to obtain reliable and guaranteed bounds on the discretization error has motivated the use of residual error estimators. These estimators…
We suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to…