Electronic Structure of Nanoclusters by Quantum Monte Carlo Methods
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Cluster Science"
DOI: 10.1007/s10876-020-01841-4
Abstract: The valence electron binding energies of the atomic clusters $$\hbox {XAl}_3^-$$ XAl 3 - (X = Si, Ge, and Sn) and $$\hbox {YAl}_4^-$$ YAl 4 - (Y = Li, Na, and Cu) are investigated using… read more here.
Keywords: electronic structure; monte carlo; quantum monte; carlo ... See more keywords
Dynamical BCS Theory of a Two-Dimensional Attractive Fermi Gas: Effective Interactions from Quantum Monte Carlo Calculations
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Low Temperature Physics"
DOI: 10.1007/s10909-019-02226-2
Abstract: The primary work presented in this paper focuses on the calculation of density–density dynamical correlations in an attractive two-dimensional Fermi gas in several physically interesting regimes, including the strongly correlated BEC–BCS crossover regime. We use… read more here.
Keywords: dynamical bcs; monte carlo; bcs; quantum monte ... See more keywords
Formation of Magnetization Plateaus in Rare Earth Tetraborides: Exact Diagonalization and Quantum Monte Carlo Studies
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-020-05595-y
Abstract: A relatively simple model based on the coexistence of spin and electron subsystems is proposed for a description of magnetization processes in metallic rare earth tetraborides. The model takes into account the Ising interaction between… read more here.
Keywords: exact diagonalization; rare earth; quantum monte; interaction ... See more keywords
A benchmark study of Li2+, Li2−, LiH+ and LiH−: Quantum Monte-Carlo and coupled-cluster computations
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.05.015
Abstract: Abstract For the first time, very accurate potential energy curves (PEC) have been computed by the all electron Diffusion Quantum Monte-Carlo (DMC) and CCSD(T) methods for the ground-state of the Li 2 + , Li… read more here.
Keywords: lih lih; monte carlo; quantum monte; lih ... See more keywords
A quantum Monte Carlo study of the molybdenum dimer (Mo2)
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2019.112642
Abstract: Abstract We have studied the molybdenum dimer ( Mo 2 ) system. The binding energy was calculated by means of the fixed-node DMC (FN-DMC) method. The Slater part of the trial wave function was constructed… read more here.
Keywords: molybdenum dimer; carlo study; monte carlo; quantum monte ... See more keywords
Quantum Monte Carlo simulations using Slater-Jastrow-backflow wave function
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.112978
Abstract: Abstract Diffusion Quantum Monte-Carlo computations of the ground state energies of the Li, Li−, Be, Be+, B and B+ species are reported. We use trial wave function of four types: single determinant Slater-Jastrow, single determinant… read more here.
Keywords: determinant; slater jastrow; quantum monte; jastrow backflow ... See more keywords
Analysis of the ionization potentials of small superalkali lithium clusters based on quantum Monte Carlo simulations
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.07.062
Abstract: Abstract In order to investigate the electronic correlation effects in the ionization potentials of small lithium clusters, we obtain accurate ground-state energies using the diffusion quantum Monte Carlo simulation. We decompose both the adiabatic and… read more here.
Keywords: ionization potentials; potentials small; lithium clusters; monte carlo ... See more keywords
A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00111
Abstract: Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium- to large-sized molecules because of its accuracy and favorable polynomial scaling with system size.… read more here.
Keywords: quantum monte; energy; localized orbital; auxiliary field ... See more keywords
General Analytical Nuclear Forces and Molecular Potential Energy Surface from Full Configuration Interaction Quantum Monte Carlo.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00440
Abstract: The full configuration interaction quantum Monte Carlo (FCIQMC) is a state-of-the-art stochastic electronic structure method, providing a methodology to compute FCI-level state energies of molecular systems within a quantum chemical basis. However, especially to probe… read more here.
Keywords: nuclear forces; energy; interaction quantum; configuration interaction ... See more keywords
Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00038
Abstract: We propose a quantum Monte Carlo approach to solve the many-body Schrödinger equation for the electronic ground state. The method combines optimization from variational Monte Carlo and propagation from auxiliary field quantum Monte Carlo in… read more here.
Keywords: auxiliary field; monte; monte carlo; quantum monte ... See more keywords
Beyond CCSD(T) Accuracy at Lower Scaling with Auxiliary Field Quantum Monte Carlo.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c01314
Abstract: We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles and doubles (CISD) trial states. This method consistently provides more accurate energy estimates… read more here.
Keywords: quantum monte; field quantum; monte carlo; auxiliary field ... See more keywords