Multi-reference perturbation theory with Cholesky decomposition for the density matrix renormalization group

We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals (CD-DMRG-NEVPT2). With a parameter-free multireference perturbation theory approach at hand, the latter allows us to efficiently describe static and dynamic correlation in large molecular systems. We demonstrate the applicability of CD-DMRG-NEVPT2 for spin-state energetics of spin-crossover complexes involving calculations with more than 1000 atomic basis functions. We first assess in a study of a heme model the accuracy of the strongly- and partially-contracted variant of CD-DMRG-NEVPT2 before embarking on resolving a controversy about the spin ground state of a cobalt tropocoronand complex.Comment: 9 pages, 4 figures, 2 table

Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes

A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical excitation energies, in this work we focus on the energy gaps between the electronic excited states, of the same and different multiplicity. Excited state energy gaps are important for example to determine radiationless transition probabilities. Besides energies, a functional should deliver the correct state character and state ordering. Therefore, wavefunction overlaps are introduced to systematically evaluate the effect of different functionals on the character of the excited states. As a reference, the energies and state characters from multi-state second-order perturbation theory complete active space (MS-CASPT2) are used. In comparison to MS-CASPT2, it is found that while hybrid functionals provide better vertical excitation energies, pure functionals typically give more accurate excited state energy gaps. Pure functionals are also found to reproduce the state character and ordering in closer agreement to MS-CASPT2 than the hybrid functionals

The Fermionic Quantum Emulator

The fermionic quantum emulator (FQE) is a collection of protocols for emulating quantum dynamics of fermions efficiently taking advantage of common symmetries present in chemical, materials, and condensed-matter systems. The library is fully integrated with the OpenFermion software package and serves as the simulation backend. The FQE reduces memory footprint by exploiting number and spin symmetry along with custom evolution routines for sparse and dense Hamiltonians, allowing us to study significantly larger quantum circuits at modest computational cost when compared against qubit state vector simulators. This release paper outlines the technical details of the simulation methods and key technical advantages

Contributions to the knowledge of water bugs in Mindoro Island, Philippines, with a species checklist of Nepomorpha and Gerromorpha (Insecta, Hemiptera, Heteroptera)

This survey aims to provide an updated species checklist of aquatic and semi-aquatic bugs in the intra-Philippine biogeographic Region of Mindoro. An assessment survey of water bugs (Hemiptera, Heteroptera) was conducted mostly by manual collection in selected areas of Oriental Mindoro from 2017 to 2018, in which some of the collecting activities were undertaken by graduate students of Ateneo de Manila University. Twenty-nine aquatic and semi-aquatic heteropteran species were documented and some are known island-endemic species or subspecies, including Enithares martini mindoroensis Nieser & Zettel, 1999, Hydrotrephes stereoides mindoroensis Zettel, 2003, Aphelocheirus freitagi Zettel & Pangantihon, 2010, Rhagovelia mindoroensis Zettel, 1994, Rhagovelia raddai Zettel, 1994, Rhagovelia potamophila Zettel, 1996 and Strongylovelia mindoroensis Lansbury & Zettel, 1997, which were found in new areas in the Region. In addition, there are also new records for the Island that have already been documented in other parts of the Philippines, such as the Philippine-endemic Ochterus magnus Gapud & San Valentin, 1977 and Hebrus philippinus Zettel, 2006 and the widely-distributed backswimmers Anisops nigrolineatus Lundblad, 1933 and Anisops rhomboides Nieser & Chen, 1999. Several undescribed specimens and potentially new species are also discussed in this paper. Further surveys in the other parts of Mindoro and in the other regions of the Philippines, are encouraged to produce a comprehensive baseline data of heteropteran species richness in the country