相关论文: Assessing weak hydrogen binding on Ca+ centers: An…

We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the M{\o}ller-Plesset (MPn) perturbation series, obtaining…

We investigate the domain of coupling constants which achieve binding for a 3-body system, while none of the 2-body subsystems is bound. We derive some general properties of the shape of the domain, and rigorous upper bounds on its size,…

Highly accurate results for the homogeneous electron gas (HEG) have only been achieved to date within a diffusion Monte Carlo (DMC) framework. Here, we introduce a newly developed stochastic technique, Full Configuration Interaction Quantum…

Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…

The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…

The Hofstadter-Hubbard model captures the physics of strongly correlated electrons in an applied magnetic field, which is relevant to many recent experiments on Moir\'e materials. Few large-scale, numerically exact simulations exists for…

We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…

We present an effective Hamiltonian based real-space approach for studying the weak-coupling Bardeen-Cooper-Schrieffer (BCS) to the strong-coupling Bose-Einstein condensate (BEC) crossover in the two-dimensional attractive Hubbard model at…

Many chemical reactions involve bond-dissociation. This is also true for reactions at solid surfaces, in which the dissociation step is often limiting but facilitated in comparison to gas phase reaction channels. This work considers…

We apply the Worldvolume Hybrid Monte Carlo (WV-HMC) method [arXiv:2012.08468] to the two-dimensional Hubbard model, which is known to suffer from a severe sign problem when the system is doped (away from half filling). We show that the…

Building on recent solutions of the fermion sign problem for specific models we present two continuous-time quantum Monte Carlo methods for efficient simulation of mass-imbalanced Hubbard models on bipartite lattices at half-filling. For…

Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…

Quantum chemistry and condensed matter physics are among the most promising applications of quantum computers. Further, estimating properties of a material is crucial to evaluate its industrial applications. To investigate charge…

We present an accurate \textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS$_2$, MoSe$_2$, WS$_2$, WSe$_2$, with a minimal basis (the \textit{d} orbitals for the metal atoms and \textit{p} orbitals for…

We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an…

Due to the presence of strong correlations, theoretical or experimental investigations of quantum many-body systems belong to the most challenging tasks in modern physics. Stimulated by tensor networks, we propose a scheme of constructing…

The electronic band structure of cubic HfO2 is calculated using an it ab initio all-electron self--consistent linear augmented plane-wave method, within the framework of the local-density approximation and taking into account…

A review of the Contractor Renormalization (CORE) method, as a systematic derivation of the low energy effective hamiltonian, is given, with emphasis on its differences and advantages over traditional perturbative (weak/strong links) real…

While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…

Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called dipole-bound anions. Because long-range correlation effects…