相关论文: Towards a fully size-consistent method of incremen…
We introduce state-averaging into the method of Monte Carlo configuration interaction (SA-MCCI) to allow the stable and efficient calculation of excited states. We show that excited potential curves for H$_{3}$, including a crossing with…
Analyses in high energy physics aim to put the Standard Model---the commonly accepted theory---to test. For convincing conclusions, analysis methods are needed which offer an unambiguous comparison between data and theory while allowing…
We discuss electronic properties and their evolution for the linear chain of $H_2$ molecules in the presence of a uniform external force $f$ acting along the chain. The system is described by an extended Hubbard model within a fully…
Monte Carlo switching moves ("perturbations") are defined between two or more classical Hamiltonians sharing a common ground-state energy. The ratio of the density of states (DOS) of one system to that of another is related to the ensemble…
A strong-coupling expansion for the Green's functions, self-energies and correlation functions of the Bose Hubbard model is developed. We illustrate the general formalism, which includes all possible inhomogeneous effects in the formalism,…
A semi-implicit two-phase double-point Material Point Method (MPM) formulation, based on the incremental fractional-step method to model large deformation geotechnical problems has been derived. The semi-implicit formulation has two…
Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of…
The Fe$_5$PB$_2$ compound offers tunable magnetic properties via the possibility of various combinations of substitutions on the Fe and P-sites. Here, we present a combined computational and experimental study of the magnetic properties of…
Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is…
The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…
In this paper we investigate $1/N$ corrections to mesonic spectrum in $1+1$-dimensional Quantum Chromodynamics ($\text{QCD}_2$) with fundamental quarks using effective Hamiltonian method. We express the corrections in terms of 't Hooft…
The Boltzmann equation, as a model equation in statistical mechanics, is used to describe the statistical behavior of a large number of particles driven by the same physics laws. Depending on the media and the particles to be modeled, the…
We develop a pairing mean-field theory to describe the quantum dynamics of the dissociation of molecular Bose-Einstein condensates into their constituent bosonic or fermionic atoms. We apply the theory to one, two, and three-dimensional…
We present a study of hydrogen at pressures higher than molecular dissociation using the Coupled Electron-Ion Monte Carlo method. These calculations use the accurate Reptation Quantum Monte Carlo method to estimate the electronic energy and…
We study the problem of parameter estimation for the homogenization limit of multiscale systems involving fractional dynamics. In the case of stochastic multiscale systems driven by Brownian motion, it has been shown that in order for the…
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
Based on the contractor renormalization group (CORE) method and the density matrix renormalization group (DMRG) method, a new computational scheme, which is called the block density matrix renormalization group with effective interactions…
In this paper, we present a Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM) for parabolic equations with multiscale coefficients, arising from applications in porous media. We will present the…