Size dependent electronic properties of silicon quantum dots - an analysis with hybrid, screened hybrid and local density functional theory

We use an efficient projection scheme for the Fock operator to analyze the size dependence of silicon quantum dots (QDs) electronic properties. We compare the behavior of hybrid, screened hybrid and local density functionals as a function of the dot size up to $\sim$800 silicon atoms and volume of up to $\sim$20nm$^3$. This allows comparing the calculations of hybrid and screened hybrid functionals to experimental results over a wide range of QD sizes. We demonstrate the size dependent behavior of the band gap, density of states, ionization potential and HOMO level shift after ionization. Those results are compared to experiment and to other theoretical approaches, such as tight-binding, empirical pseudopotentials, TDDFT and GW

The structure and composition statistics of 6A binary and ternary crystalline materials

The fundamental principles underlying the arrangement of elements into solid compounds with an enormous variety of crystal structures are still largely unknown. This study presents a general overview of the structure types appearing in an important subset of the solid compounds, i.e., binary and ternary compounds of the 6A column oxides, sulfides and selenides. It contains an analysis of these compounds, including the prevalence of various structure types, their symmetry properties, compositions, stoichiometries and unit cell sizes. It is found that these compound families include preferred stoichiometries and structure types that may reflect both their specific chemistry and research bias in the available empirical data. Identification of non-overlapping gaps and missing stoichiometries in these structure populations may be used as guidance in the search for new materials.Comment: 19 pages, 13 figure

A Qubit-Efficient Variational Selected Configuration-Interaction Method

Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that tackles the molecular groundstate problem and is regarded as one of the flagships of quantum computing. Yet, to date, only very small molecules were computed via VQE, due to high noise levels in current quantum devices. Here we present an alternative variational quantum scheme that requires significantly less qubits. The reduction in qubit number allows for shallower circuits to be sufficient, rendering the method more resistant to noise. The proposed algorithm, termed variational quantum selected-configuration-interaction (VQ-SCI), is based on: (a) representing the target groundstate as a superposition of Slater determinant configurations, encoded directly upon the quantum computational basis states; and (b) selecting a-priory only the most dominant configurations. This is demonstrated through a set of groundstate calculations of the H$_2$, LiH, BeH$_2$, H$_2$O, NH$_3$ and C$_2$H$_4$ molecules in the sto-3g basis set, performed on IBM quantum devices. We show that the VQ-SCI reaches the full-CI (FCI) energy within chemical accuracy using the lowest number of qubits reported to date. Moreover, when the SCI matrix is generated ``on the fly", the VQ-SCI requires exponentially less memory than classical SCI methods. This offers a potential remedy to a severe memory bottleneck problem in classical SCI calculations. Finally, the proposed scheme is general and can be straightforwardly applied for finding the groundstate of any Hermitian matrix, outside the chemical context.Comment: 32 pages, 5 figure

Special considerations in the management of adult patients with acute leukaemias and myeloid neoplasms in the COVID-19 era: recommendations from a panel of international experts

This article is made available for unrestricted research re-use and secondary analysis in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the World Health Organization (WHO) declaration of COVID-19 as a global pandemic.The ongoing COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus 2 is a global public health crisis. Multiple observations indicate poorer post-infection outcomes for patients with cancer than for the general population. Herein, we highlight the challenges in caring for patients with acute leukaemias and myeloid neoplasms amid the COVID-19 pandemic. We summarise key changes related to service allocation, clinical and supportive care, clinical trial participation, and ethical considerations regarding the use of lifesaving measures for these patients. We recognise that these recommendations might be more applicable to high-income countries and might not be generalisable because of regional differences in health-care infrastructure, individual circumstances, and a complex and highly fluid health-care environment. Despite these limitations, we aim to provide a general framework for the care of patients with acute leukaemias and myeloid neoplasms during the COVID-19 pandemic on the basis of recommendations from international experts