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We describe an efficient implementation of the partition of the second-order Møller-Plesset (MP2) correlation energy within the interacting quantum atoms (IQA) energy decomposition. We simplify the IQA integration bottleneck by considering only the occupied to virtual elements of the second order reduced density matrix, a procedure that reduces substantially the size of the two-electron matrix, which has to be addressed. The algorithmic improvements described herein allow to perform the decomposition of the MP2 correlation energy for medium size molecular systems using moderate computational resources. We expect that the methods developed in this investigation will prove useful to understand electron correlation effects through a real space perspective. K E Y W O R D S electronic correlation, interacting quantum atoms, MP2

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“…Instead, the three atoms of He⋯H─H form a 150 ° angle, while Li + ⋯H2 has a

C_{2 normalv}

structure at the MP2 level, as illustrated in Figure . Said structures are in agreement with previous reports …”

Section: Resultssupporting

confidence: 93%

Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy

et al. 2020

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“…More likely, the mass spectra reflects the He density around the impurity. Calculations have been performed on Li + He N , [47][48][49] Na + He N , 48-51 K + He N , 48,51,52 Cs + He N , 48 Be + He N , 51,53 Mg + He N , 47,49,54 and Mg 2+ He N . 47,54 The closure of the first solvation shell is located at N = 12 for Be + and N = 20 and 9 for Mg + and Mg 2+ , respectively.…”

Section: Ion-helium Snowballsmentioning

confidence: 99%

Formation and properties of metal clusters isolated in helium droplets

Tiggesbäumker

Stienkemeier

2007

Phys. Chem. Chem. Phys.

179

177

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The unique conditions forming atomic and molecular complexes and clusters using superfluid helium nanodroplets have opened up an innovative route for studying the physical and chemical properties of matter on the nanoscale. This review summarizes the specific characteristics of the formation of atomic clusters partly generated far from equilibrium in the helium environment. Special emphasis is on the optical response, electronic properties as well as dynamical processes which are mostly affected by the surrounding quantum matrix. Experiments include the optical induced response of isolated cluster systems in helium under quite different excitation conditions ranging from the linear regime up to the violent interaction with a strong laser field leading to Coulomb explosion and the generation of highly charged atomic fragments. The variety of results on the outstanding properties in the quantum size regime highlights the peculiar capabilities of helium nanodroplet isolation spectroscopy.

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“…Being very soft, helium is quite sensitive to the specific properties of the dopant. [35][36][37] For various elements predictions were made for the number of He atoms in the shells surrounding the dopant. 21 In the other extreme case, a positive charge leads to a compression of the helium in its vicinity due to the ion induced polarization interaction.…”

Section: Introductionmentioning

confidence: 99%

Ion induced snowballs as a diagnostic tool to investigate the caging of metal clusters in large helium droplets

Döppner

Diederich

Göde

et al. 2007

The Journal of Chemical Physics

123

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Metal clusters embedded in ultracold helium nanodroplets are exposed to femtosecond laser pulses with intensities of 10(13)-10(14) W/cm2. The influence of the matrix on the ionization and fragmentation dynamics is studied by pump-probe time-of-flight mass spectrometry. Special attention is paid to the generation of helium snowballs around positive metal ions (Me(z+)He(N), z=1,2). Closings of the first and second helium shells are found for silver at N(1)=10,12 and N(2)=32,44, as well as for magnesium at N1=19-20. The distinct abundance enhancement of helium snowballs in the presence of isolated atoms and small clusters in the droplets is used as a diagnostics to explore the cage effect. For silver, a reaggregation of the clusters is observed at 30 ps after femtosecond laser excitation.

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Cited by 25 publications

References 8 publications

Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy

Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy

Formation and properties of metal clusters isolated in helium droplets

Ion induced snowballs as a diagnostic tool to investigate the caging of metal clusters in large helium droplets

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