相关论文: Full configuration interaction quantum Monte Carlo…

The photo-driven process of singlet fission generates coupled triplet pairs (TT) with fundamentally intriguing and potentially useful properties. The quintet 5TT0 sublevel is particularly interesting for quantum information because it is…

The crystal structure of high-pressure solid hydrogen remains a fundamental open problem. Although the research frontier has mostly shifted toward ultra-high pressure phases above 400 GPa, we show that even the broken symmetry phase…

A method for making realistic estimates of the density of levels in even-even nuclei is presented making use of the Monte Carlo shell model (MCSM). The procedure follows three basic steps: (1) computation of the thermal energy with the…

It is shown that if, from the starting point of a universal rank-one mass matrix long favoured by phenomenologists, one adds the assumption that it rotates (changes its orientation in generation space) with changing scale, one can…

We report variational and diffusion Quantum Monte Carlo ground-state energies of the three-dimensional electron gas using a model periodic Coulomb interaction and backflow corrections for N=54, 102, 178, and 226 electrons. We remove…

Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies…

Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) -- often considered the "gold standard" of main-group quantum chemistry -- is inapplicable to three-dimensional metals due to an infrared divergence,…

We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular…

The perturbatively selected configuration interaction scheme (CIPSI) is particularly effective in constructing determinantal expansions for quantum Monte Carlo (QMC) simulations with Jastrow-Slater wave functions: fast and smooth…

Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…

The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…

The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many more. Quantum diffusion Monte Carlo (DMC) and coupled cluster…

We present calculations for spin $ 1/2 $ fermions at unitarity limit, where the effective range of the interaction is zero and the scattering length is infinite. We compute the ground-state energy for a system of 6, 10,14,18 and 20…

Multiconfiguration pair-density functional theory (MC-PDFT) is a post-MCSCF multireference electronic-structure method that explicitly models strong electron correlation, and linearized pair-density functional theory (L-PDFT) is a recently…

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…

Many extensions to the Standard Model predict gauge interactions with enhanced couplings to third generation quarks, especially the extremely heavy top quark\cite{theoretical}. These phenomena can lead to resonances in the production of…

We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FCI) method to incrementally approximate electronic structures…

We investigate the sign problem for full configuration interaction quantum Monte Carlo (FCIQMC), a stochastic algorithm for finding the ground state solution of the Schr\"odinger equation with substantially reduced computational cost…

In common with many high-accuracy electronic structure methods, the initiator adaptation of full configuration interaction quantum Monte Carlo (i-FCIQMC) has difficulty treating realistic systems with large numbers of electrons. This…

We present a new implementation of DMRG-based tailored coupled clusters method (TCCSD), which employs the domain-based local pair natural orbital approach (DLPNO-TCCSD). Compared to the previous LPNO version of the method, the new…