相关论文: State-averaged Monte Carlo configuration interacti…

The symmetry-adapted-cluster configuration interaction (SAC-CI) method is used for ab initio calculation of electronic structure of HCl+ and HBr+ molecular ions. Potential energy curves (PEC) are obtained for a series of low-lying…

A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…

We present a variational Monte Carlo algorithm for estimating the lowest excited states of a quantum system which is a natural generalization of the estimation of ground states. The method has no free parameters and requires no explicit…

We present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method's performance for Ne, H$_2$O, and N$_2$. The initiator…

Accurate modeling of surface catalytic processes often requires methods capable of describing strong correlation, charge transfer, and multiple closely lying electronic states. While density functional theory remains widely used, its…

We demonstrate that a broad class of excited state variational principles is not size consistent. In light of this difficulty, we develop and test an approach to excited state optimization that transforms between variational principles in…

We present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quantum state for the quantum-selected configuration interaction…

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 accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment. In this work, we introduce a novel equation-of-motion (EOM)…

Modern quantum Monte Carlo (QMC) methods often capture electron correlation through both explicitly correlating Jastrow factors and small to mid-sized configuration interaction (CI) expansions. Here, we study the additional optimization…

We report results of quantum Monte Carlo calculations of the ground state of dilute Fermi gases with attractive short range two-body interactions. The strength of the interaction is varied to study different pairing regimes which are…

The ground and excited state calculations at key geometries, such as the Frank-Condon (FC) and the conical intersection (CI) geometries, are essential for understanding photophysical properties. To compute these geometries on noisy…

We calculate the equation of state of a two-component Fermi gas with attractive short-range interspecies interactions using the fixed-node diffusion Monte Carlo method. The interaction strength is varied over a wide range by tuning the…

We extend the CIPSI-driven CC($P$;$Q$) methodology [K. Gururangan et al., J. Chem. Phys. 155 (2021) 174114], in which the leading higher-than-doubly excited determinants are identified using the selected configuration interaction (CI)…

A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…

We present an approach for ab initio many-body calculations of excited states in solids. Using auxiliary-field quantum Monte Carlo, we introduce an orthogonalization constraint to prevent collapse of the stochastic Slater determinants in…

We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a…

We propose sequential Monte Carlo (SMC) methods for sampling the posterior distribution of state-space models under highly informative observation regimes, a situation in which standard SMC methods can perform poorly. A special case is…

A novel Monte Carlo technique has been developed to determine lifetimes of excited states in the tens-to-hundreds femtoseconds range. The method is applied to low-energy heavy-ion binary reactions populating nuclei with complex velocity…

A recently developed self-healing diffusion Monte Carlo algorithm [PRB 79, 195117] is extended to the calculation of excited states. The formalism is based on an excited-state fixed-node approximation and the mixed estimator of the…