159 citations · 498 across the 12 of their papers we have counts for
12 papers
Reduced density matrix functional theory from an ab initio seniority-zero wave function: Exact and approximate formulations along adiabatic connection paths
Bruno Senjean, Saad Yalouz, Naoki Nakatani +1
Currently, there is a growing interest in the development of a new hierarchy of methods based on the concept of seniority, which has been introduced quite recently in quantum chemi…
Transmission Electron Microscopy Study of the Morphology of Ices Composed of H2O, CO2, and CO on Refractory Grains
Akira Kouchi, Masashi Tsuge, Tetsuya Hama +15
It has been implicitly assumed that ices on grains in molecular clouds and proto planetary disks are formed by homogeneous layers regardless of their composition or crystallinity.…
Is there any linkage between interstellar aldehyde and alcohol?
Suman Kumar Mondal, Prasanta Gorai, Milan Sil +8
It is speculated that there might be some linkage between interstellar aldehydes and their corresponding alcohols. Here, an observational study and astrochemical modeling are coupl…
Chemical complexity of phosphorous bearing species in various regions of the Interstellar medium
Milan Sil, Satyam Srivastav, Bratati Bhat +10
Phosphorus related species are not known to be as omnipresent in space as hydrogen, carbon, nitrogen, oxygen, and sulfur-bearing species. Astronomers spotted very few P-bearing mol…
A Systematic Study on the Absorption Features of Interstellar Ices in Presence of Impurities
Prasanta Gorai, Milan Sil, Ankan Das +12
Spectroscopic studies play a key role in the identification and analysis of interstellar ices and their structure. Some molecules have been identified within the interstellar ices…
Multiple impurities and combined local density approximations in Site-Occupation Embedding Theory
Bruno Senjean, Naoki Nakatani, Masahisa Tsuchiizu +1
Site-occupation embedding theory (SOET) is an in-principle-exact multi-determinantal extension of density-functional theory for model Hamiltonians. Various extensions of recent dev…
Adsorption energies of carbon, nitrogen, and oxygen atoms on the low-temperature amorphous water ice: A systematic estimation from quantum chemistry calculations
Takashi Shimonishi, Naoki Nakatani, Kenji Furuya +1
We propose a new simple computational model to estimate adsorption energies of atoms and molecules to low-temperature amorphous water ice, and we present the adsorption energies of…
Site-Occupation Embedding Theory using Bethe Ansatz Local Density Approximations
Bruno Senjean, Naoki Nakatani, Masahisa Tsuchiizu +1
Site-occupation embedding theory (SOET) is an alternative formulation of density-functional theory (DFT) for model Hamiltonians where the fully-interacting Hubbard problem is mappe…
Matrix Product Operators, Matrix Product States, and ab initio Density Matrix Renormalization Group algorithms
Garnet Kin-Lic Chan, Anna Keselman, Naoki Nakatani +2
Current descriptions of the ab initio DMRG algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a mor…
Linear Response Theory for the Density Matrix Renormalization Group: Efficient Algorithms for Strongly Correlated Excited States
Naoki Nakatani, Sebastian Wouters, Dimitri Van Neck +1
Linear response theory for the density matrix renormalization group (DMRG-LRT) was first presented in terms of the DMRG renormalization projectors [Dorando et al., J. Chem. Phys. 1…
The Thouless theorem for matrix product states and subsequent post-density matrix renormalization group methods
Sebastian Wouters, Naoki Nakatani, Dimitri Van Neck +1
The similarities between Hartree-Fock (HF) theory and the density-matrix renormalization group (DMRG) are explored. Both methods can be formulated as the variational optimization o…
Efficient Tree Tensor Network States (TTNS) for Quantum Chemistry: Generalizations of the Density Matrix Renormalization Group Algorithm
Naoki Nakatani, Garnet Kin-Lic Chan
We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density m…