相关论文: Calculations of Potential Energy Surfaces Using Mo…

The density matrix quantum Monte Carlo (DMQMC) set of methods stochastically samples the exact $N$-body density matrix for interacting electrons at finite temperature. We introduce a simple modification to the interaction picture DMQMC…

Motivated by the realization of hard-wall boundary conditions in experiments with ultracold atoms, we investigate the ground-state properties of spin-1/2 fermions with attractive interactions in a one-dimensional box. We use lattice Monte…

It is often computationally advantageous to model space as a discrete set of points forming a lattice grid. This technique is particularly useful for computationally difficult problems such as quantum many-body systems. For reasons of…

Quantum Monte Carlo approaches based on the stochastic sampling of the determinant space have evolved to be powerful methods to compute the electronic states of molecules. These methods not only calculate the correlation energy at an…

We report quantum Monte Carlo calculations of ground and low-lying excited states for nuclei with A \leq 7 using a realistic Hamiltonian containing the Argonne v18 two-nucleon and Urbana IX three-nucleon potentials. A detailed description…

The free energy profile of a reaction can be estimated in a molecular-dynamics approach by imposing a mechanical constraint along a reaction coordinate (RC). Many recent studies have shown that the temperature can greatly influence the path…

We discuss the feasibility of the embedded cluster approach for it ab-initio calculations of charge exchange between ions and a LiF surface. We show that the discrete density of valence states in embedded clusters converges towards the…

The lowest energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom…

The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…

A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space (GAS) approach is used to partition large…

A method is proposed for determining the line tension, which is the main physical characteristic of a three-phase contact region, by Monte-Carlo (MC) simulations. The key idea of the proposed method is that if a three-phase equilibrium…

Selected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in small molecular systems. However, their…

We present fully non-perturbative quantum Monte Carlo calculations with non-local chiral effective field theory (EFT) interactions for the ground state properties of neutron matter. The equation of state, the nucleon chemical potentials and…

We consider two bosons in a one-dimensional harmonic trap, interacting by a contact potential, and compare the exact solution of this problem to a self-consistent numerical solution by using the multiconfigurational time-dependent Hartree…

The unconstrained ensemble describes completely open systems whose control parameters are chemical potential, pressure, and temperature. For macroscopic systems with short-range interactions, thermodynamics prevents the simultaneous use of…

We investigate the interaction potential of superconducting vortices at the full quantum level. We formulate the interaction potential in a constrained path integral and calculate it by the quantum Monte Carlo simulation. The vortex-vortex…

Pairing correlations in nuclei play a decisive role in determining nuclear drip-lines, binding energies, and many collective properties. In this work a new Configuration-Space Monte-Carlo (CSMC) method for treating nuclear pairing…

Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…

We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with…

We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…