block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, time-dependent, response, and finite-temperature algorithms. In addition, it carries special optimizations for ab initio electronic structure Hamiltonians and implements many quantum chemistry extensions to the density matrix renormalization group, such as dynamical correlation theories. The code is designed with an emphasis on flexibility, extensibility, and efficiency and to support integration with external numerical packages. Here, we explain the design principles and currently supported features and present numerical examples in a range of applications.

pdf/block2-a-comprehensive-open-source-framework-to-develop-and-b3bylau16n.pdf

Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

In this work we develop a variational relativistic density matrix renormalization group (DMRG) approach within the exact-two-component (X2C) framework (X2C-DMRG), using spinor orbitals optimized with the two-component relativistic complete active space self-consistent field. We investigate fine-structure splittings of p- (Ga, In, Tl) and d-block (Sc, Y, La) atoms and excitation energies of monohydride molecules (GeH, SnH, and TlH) with X2C-DMRG calculations using an all-electron relativistic Hamiltonian in a Kramers-unrestricted basis. We find that X2C-DMRG yields accurate 2P and 2D splittings compared to multireference configuration interaction with singles and doubles (MRCISD). We also investigated the degree of symmetry breaking in the atomic multiplets and convergence of electron correlation in the total energies. Symmetry breaking can be large in some cases (∼30 meV); however, increasing the number of renormalized block states m for the DMRG optimization recovers the symmetry breaking by several orders of magnitude. Encouragingly, we find the convergence of electron correlation to be close to MRCISDTQ5 quality. Relativistic X2C-DMRG approaches are important for cases where spin-orbit coupling is significant and the underlying reference wave function requires a large determinantal space. We are able to obtain quantitatively correct fine-structure splittings for systems up to 1019 number of determinants with traditional CI approaches, which are currently unfeasible to converge for the field.

Relativistic Kramers-Unrestricted Exact-Two-Component Density Matrix Renormalization Group.

Protein misfolding and aggregation, a key contributor to the progression of numerous neurodegenerative diseases, results in functional deficiencies and the creation of harmful intermediates. Detailed visualization of this misfolding process is of paramount importance for improving our understanding of disease mechanisms and for the development of potential therapeutic strategies. While in vitro studies using purified proteins have been instrumental in delivering significant insights into protein misfolding, the behavior of these proteins in the complex milieu of living cells often diverges significantly from such simplified environments. Biomedical imaging performed in cell provides cellular-level information with high physiological and pathological relevance, often surpassing the depth of information attainable through in vitro methods. This review highlights a variety of methodologies used to scrutinize protein misfolding within biological systems. This includes optical-based methods, strategies leaning on mass spectrometry, in-cell nuclear magnetic resonance, and cryo-electron microscopy. Recent advancements in these techniques have notably deepened our understanding of protein misfolding processes and the features of the resulting misfolded species within living cells. The progression in these fields promises to catalyze further breakthroughs in our comprehension of neurodegenerative disease mechanisms and potential therapeutic interventions.

Advanced Techniques for Detecting Protein Misfolding and Aggregation in Cellular Environments.

The fully correlated frequency-independent Dirac-Coulomb-Breit Hamiltonian provides the most accurate description of electron-electron interaction before going to a genuine relativistic quantum electrodynamics theory of many-electron systems. In this work, we introduce a correlated Dirac-Coulomb-Breit multiconfigurational self-consistent-field method within the frameworks of complete active space and density matrix renormalization group. In this approach, the Dirac-Coulomb-Breit Hamiltonian is included variationally in both the mean-field and correlated electron treatment. We also analyze the importance of the Breit operator in electron correlation and the rotation between the positive- and negative-orbital space in the no-virtual-pair approximation. Atomic fine-structure splittings and lanthanide contraction in diatomic fluorides are used as benchmark studies to understand the contribution from the Breit correlation.

Correlated Dirac-Coulomb-Breit multiconfigurational self-consistent-field methods.

The development of Alzheimer's disease (AD) drugs has recently witnessed substantial achievement. To further enhance the pool of drug candidates, it is crucial to explore non-traditional therapeutic avenues. In this study, we present the use of a photolabile curcumin-diazirine analogue, CRANAD-147, to induce changes in properties, structures (sequences), and neurotoxicity of amyloid beta (Aβ) species both in cells and in vivo. This manipulation was achieved through irradiation with LED light or molecularly generated light, dubbed as "molecular light", emitted by the chemiluminescence probe ADLumin-4. Next, aided by molecular chemiluminescence imaging, we demonstrated that the combination of CRANAD-147/LED or CRANAD-147/ADLumin-4 (molecular light) could effectively slow down the accumulation of Aβs in transgenic 5xFAD mice in vivo. Leveraging the remarkable tissue penetration capacity of molecular light, phototherapy employing the synergistic effect of a photolabile Aβ ligand and molecular light emerges as a promising alternative to conventional AD treatment interventions.

A Photolabile Curcumin-Diazirine Analogue Enables Phototherapy with Physically and Molecularly Produced Light for Alzheimer's Disease Treatment.

As the relativistic corrections become stronger for late-row elements, the fully perturbative treatment of spin-orbit coupling and dynamic correlation may become inadequate for accurate descriptions of chemical properties. In this work, we introduce a determinant-based Kramers-unrestricted exact-two-component multireference second-order perturbation (X2C-MRPT2) method which variationally includes relativistic corrections with a perturbative dynamic correlation. The restricted active space partitioning scheme is employed to provide an adjustable correlation space for the second-order perturbation treatment. The multistate perturbation theory is also developed to improve the descriptions of ground and excited states. Benchmark studies of atomic fine-structure splittings and spectroscopic constants of molecular monohydrides using X2C-MRPT2 are compared to the other perturbative and variational approaches. The results suggest that X2C-MRPT2 is a highly accurate alternative to the fully variational multireference configuration interaction method at only a small fraction of the computational cost.

Exact-Two-Component Relativistic Multireference Second-Order Perturbation Theory.

In this paper, an efficient scheme of remotely preparing four-qubit quantum states via two-qubit maximally entangled states is proposed. This scheme can be accomplished by using appropriate unitary transformations and some classical communication. The detailed processes for preparation of four-qubit states are presented in the general case and two special cases, respectively. The method of constructing special measurement basis in general case is provided, and the similar methods for real-parameter state case and equatorial state case are also discussed. Meanwhile, the probabilities of successful preparation under each case are calculated in our schemes. The results show that the successful probability is only 1 / 16 in the general case, and the probability can reach up to 100% when the relative phase factors are zero or the amplitude parameters are 1 / 4.

Remote preparation of four-qubit states via two-qubit maximally entangled states

Positive ion desorption following electron impact dissociative ionization of ethane adsorbed on Ar, Kr, and Xe multilayers has been studied as a function of incident electron energy from threshold to 100 eV. Based on the dependence of ion yields on the identity of the rare gas, it is likely that the majority of ethane molecules undergo indirect ionization following hole transfer from the ionized underlying rare gas. This has also been corroborated by density of states calculations showing the energetic alignment of the outer valence states of ethane and the condensed rare gas ionization energies. Due to the near-resonant nature of charge transfer for single-hole states, the ethane molecular ion is excited to different final ionic states on different rare gases, which leads to differences in ion desorption yields and branching ratios. The quantitative yields increase with increasing ionization energy gap between the rare gas and ethane, in the order Ar > Kr > Xe. The large increase in yields from 25 eV onwards for all rare gases is likely due to the formation and decay of two-hole states on neighboring rare gas and ethane molecules due to interatomic and intermolecular Coulomb decay (ICD) and not electron transfer mediated decay (ETMD). The ICD and ETMD pathways become accessible when the incoming electron has sufficient energy to excite the inner valence ns level of the rare gas to a Rydberg state or ionize it. The experimental findings are supported by calculations of thresholds, density of states for the final configurations of these processes, and coupling strengths for hole transfer between ethane and rare gases. The fragment ion branching ratios vary with energy from threshold to about 35 eV, showing the fragmentation pattern changes with the mode of hole transfer and availability of excess energy. Sigma C-C bonds are more likely to break than C-H bonds in the mid-20 eV range, and this effect is most pronounced for Xe, followed by Kr, and then Ar.

https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0099594/16795643/124309_1_online.pdf

Electron scattering with ethane adsorbed on rare gas multilayers: Hole transfer, coulomb decay, and ion dissociation.

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