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
Quantum Monte Carlo Calculations on a Benchmark Molecule–Metal Surface Reaction: H2 + Cu(111)
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.7b00344
Abstract: Accurate modeling of heterogeneous catalysis requires the availability of highly accurate potential energy surfaces. Within density functional theory, these can—unfortunately—depend heavily on the exchange-correlation functional. High-level ab initio calculations, on the other hand, are challenging… read more here.
Keywords: metal; monte carlo; quantum monte;