TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy-cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe-Salpeter methods, second-order Moller-Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE's functionality, including excited-state methods, RPA and Green's function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE's current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE's development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

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TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Around one in every eight women will be diagnosed with breast cancer in their lifetime. Hormone-based therapies – also referred to antiestrogen drugs – target a protein called estrogen receptor alpha and are effective treatments for the majority of these cancers. Unfortunately, about half of patients will develop recurrent breast cancers even though the cancer continues to produce the target of the drugs. The estrogen receptor alpha drives breast cancer in a number of ways, many of which require the receptor to be activated by binding to the hormone estrogen. When estrogen binds it causes the receptor to change shape to expose a surface where other proteins called coactivators can bind. Once a coactivator is bound, the estrogen receptor is active and signals the cancer cell to grow, divide, invade local tissues, and spread to new sites in the body. Antiestrogen drugs competitively block the binding of estrogen to the receptor and cause the receptor to take on a different shape that inhibits the binding of the coactivator. However, recent studies identified mutations at specific sites in the gene that encodes estrogen receptor alpha in a large subset of patients with breast cancers that have spread. These mutations make the receptor resistant to antiestrogen drugs, and two mutations (called Y537S and D538G) account for approximately 70% of cases. However, it was not clear how these mutations altered the activity of estrogen receptor alpha at the molecular level. Fanning, Mayne, Dharmarajan et al. now show these two most common mutations allow estrogen receptor alpha to bind to the coactivator in the absence of hormone. This unfortunately also reduces the effectiveness of one of the mostly widely administered antiestrogen therapies – a drug called tamoxifen. However, Fanning, Mayne, Dharmarajan et al. also show that the newer and more potent antiestrogens that are currently under examination in clinical trials should be highly effective at treating the cancers with the mutated versions of estrogen receptor alpha. Applying the knowledge gained from these new findings toward the development of new antiestrogens could help reverse the impact of these common mutations. If successful, these new drugs will provide life-saving treatments for many breast cancer patients.

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Estrogen receptor alpha somatic mutations Y537S and D538G confer breast cancer endocrine resistance by stabilizing the activating function-2 binding conformation

Growth of transition metal dichalcogenide (TMD) monolayers is of interest due to their unique electrical and optical properties. Films in the 2H and 1T phases have been widely studied but monolayers of some 1T′-TMDs are predicted to be large-gap quantum spin Hall insulators, suitable for innovative transistor structures that can be switched via a topological phase transition rather than conventional carrier depletion [Qian et al. Science 2014, 346, 1344−1347]. Here we detail a reproducible method for chemical vapor deposition of monolayer, single-crystal flakes of 1T′-MoTe2. Atomic force microscopy, Raman spectroscopy, X-ray photoelectron spectroscopy, and transmission electron microscopy confirm the composition and structure of MoTe2 flakes. Variable temperature magnetotransport shows weak antilocalization at low temperatures, an effect seen in topological insulators and evidence of strong spin–orbit coupling. Our approach provides a pathway to systematic investigation of monolayer, single-crystal 1T′-Mo...

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Monolayer Single-Crystal 1T′-MoTe2 Grown by Chemical Vapor Deposition Exhibits Weak Antilocalization Effect

Electronic interactions underlie the exchange interaction responsible for the magnetic ordering and dynamics of magnetic materials. Here, Mentink et al. theoretically demonstrate the ultrafast and reversible tuning of the exchange interaction in Mott insulators driven by a time-periodic electric field.

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Ultrafast and reversible control of the exchange interaction in Mott insulators

High quality thin films of the ferromagnetic semiconductor EuO have been prepared and were studied using a new form of spin-resolved spectroscopy. We observed large changes in the electronic structure across the Curie and metal-insulator transition temperature. We found that these are caused by the exchange splitting of the conduction band in the ferromagnetic state, which is as large as 0.6 eV. We also present strong evidence that the bottom of the conduction band consists mainly of majority spins. This implies that doped charge carriers in EuO are practically fully spin polarized.

Exchange splitting and charge carrier spin-polarization in EuO

We herein present the graphical user interface (GUI) TmoleX for the quantum chemical program package TURBOMOLE. TmoleX allows users to execute the complete workflow of a quantum chemical investigation from the initial building of a structure to the visualization of the results in a user friendly graphical front end. The purpose of TmoleX is to make TURBOMOLE easy to use and to provide a high degree of flexibility. Hence, it should be a valuable tool for most users from beginners to experts. The program is developed in Java and runs on Linux, Windows, and Mac platforms. It can be used to run calculations on local desktops as well as on remote computers.

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.21576

TmoleX—A graphical user interface for TURBOMOLE

The control of the magnetic order by optical pulses is of practical relevance for information storage as well as of fundamental interest to understand magnetic processes. Here, the authors demonstrate the control of magnetic order by changing the carrier density in Eu1−x Gd x O via resonant photoexcitation.

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Alexander Schroer

Papers

TmoleX—A graphical user interface for TURBOMOLE

Ultrafast optical tuning of ferromagnetism via the carrier density