A5017202349- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Molecular spectroscopy and chirality
- Protein Structure and Dynamics
- Quantum Information and Cryptography
- Quantum Computing Algorithms and Architecture
- Machine Learning in Materials Science
- Photosynthetic Processes and Mechanisms
- Photochromic and Fluorescence Chemistry
- Photoreceptor and optogenetics research
- Spectroscopy and Laser Applications
- Advanced NMR Techniques and Applications
- Catalysis and Oxidation Reactions
- Cold Atom Physics and Bose-Einstein Condensates
- Semiconductor Quantum Structures and Devices
- DNA and Nucleic Acid Chemistry
- Hemoglobin structure and function
- Enzyme Structure and Function
- Photochemistry and Electron Transfer Studies
- Mechanical and Optical Resonators
- Force Microscopy Techniques and Applications
- Molecular Junctions and Nanostructures
- Photonic and Optical Devices
- Quantum and electron transport phenomena
- Luminescence and Fluorescent Materials
Covestro (Germany)
2022-2024
Heidelberg University
2017-2023
Heidelberg University
2021
Q Chem (United States)
2020
University of California, Berkeley
2020
Lawrence Berkeley National Laboratory
2020
University of Bremen
2020
Stockholm University
2020
AlbaNova
2020
KTH Royal Institute of Technology
2020
PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well accelerates the development new methodology complex computational workflows. This paper explains design philosophy behind enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using environment. We then summarize capabilities for molecular solid-state simulations. Finally,...
PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation configuration interaction, cumulant symmetry-adapted coupled-cluster theory. Most the methods are quite efficient, thanks to fitting multi-core parallelism. The hybrid C++ Python, calculations may be run with very simple text files or using Python API, facilitating post-processing complex workflows; method developers also have...
Psi4 is a free and open-source ab initio electronic structure program providing Hartree–Fock, density functional theory, many-body perturbation configuration interaction, cumulant symmetry-adapted coupled-cluster theory. Most of the methods are quite efficient thanks to fitting multi-core parallelism. The hybrid C++ Python, calculations may be run with very simple text files or using Python API, facilitating post-processing complex workflows; method developers also have access most Psi4’s...
Abstract An open‐source program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at levels Hartree–Fock Kohn–Sham density functional theories. With an object‐oriented structure written in a Python/C++ layered fashion, enables time‐efficient prototyping novel scientific approaches without sacrificing computational efficiency, so that molecular systems involving up to beyond 500 second‐row atoms (or some 10,000 contracted part...
We propose to use wave function overlaps obtained from a quantum computer as inputs for the classical split-amplitude techniques, tailored and externally corrected coupled cluster, achieve balanced treatment of static dynamic correlation effects in molecular electronic structure simulations. By combining insights statistical properties matchgate shadows, which are used measure trial state overlaps, with diagnostics, we can provide resource estimates well into classically no longer exactly...
We propose the regularized compressed double factorization (RC-DF) method to classically compute representations of molecular Hamiltonians that enable efficient simulation with noisy intermediate scale (NISQ) and error corrected quantum algorithms. find already for small systems 12 20 qubits, resulting NISQ measurement scheme reduces number bases by roughly a factor three shot count reach chemical accuracy six compared truncated (DF) we see order magnitude improvements over Pauli grouping...
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality composability than could be achieved a single program. The Quantum Chemistry Common Driver Databases (QCDB) project provides such capability through an application programming interface (API) facilitates interoperability across multiple quantum chemistry software packages. In tandem Molecular...
Quantum Krylov subspace diagonalization is a prominent candidate for early fault tolerant quantum simulation of many-body and molecular systems, but so far the focus has been mainly on computing ground-state energies. We go beyond this by deriving analytical first-order derivatives methods show how to obtain relaxed one two particle reduced density matrices eigenstates. The direct approach measuring these requires number distinct measurement that scales quadratically with dimension $D$....
We present a variant of the algebraic diagrammatic construction (ADC) scheme by combining ADC with polarizable embedding (PE) model. The presented PE-ADC method is implemented through second and third order designed aim performing accurate calculations excited states in large molecular systems. Accuracy large-scale applicability are demonstrated three case studies, we further analyze importance both state-specific linear-response-type corrections to excitation energies presence environment....
We present a modular open-source library for polarizable embedding (PE) named CPPE. The is implemented in C++, and it additionally provides Python interface rapid prototyping experimentation high-level scripting language. Our integrates seamlessly with existing quantum chemical program packages through an intuitive minimal interface. Until now, CPPE has been interfaced to three packages, Q-Chem, Psi4, PySCF. Furthermore, we show action using all computational spectroscopy application. With...
Abstract ADC‐connect ( adcc ) is a hybrid python / C++ module for performing excited state calculations based on the algebraic‐diagrammatic construction scheme polarization propagator (ADC). Key design goal to restrict this single purpose and facilitate connection external packages, example, obtaining Hartree–Fock references, plotting spectra, or modeling solvents. Interfaces four self‐consistent field codes have already been implemented, namely pyscf , psi4 molsturm veloxchem . The...
Abstract The Gator program has been developed for computational spectroscopy and calculations of molecular properties using real complex propagators at the correlated level wave function theory. Currently, focus lies on methods based algebraic diagrammatic construction (ADC) scheme up to third order perturbation An auxiliary Fock matrix‐driven implementation second‐order ADC method excitation energies realized with an underlying hybrid MPI/OpenMP parallelization suitable execution in...
Efficient representations of the Hamiltonian, such as double factorization, drastically reduce circuit depth or number repetitions in error corrected and noisy intermediate-scale quantum (NISQ) algorithms for chemistry. We report a Lagrangian-based approach evaluating relaxed one- two-particle reduced density matrices from factorized Hamiltonians, unlocking efficiency improvements computing nuclear gradient related derivative properties. demonstrate accuracy feasibility our to recover all...
The computational modeling of molecules under high pressure is a growing research area that augments experimental high-pressure chemistry. Here, new electronic structure method for atoms and pressure, Gaussians On Surface Tesserae Simulate HYdrostatic Pressure (GOSTSHYP) approach, introduced. In this method, set Gaussian potentials distributed evenly on the van der Waals surface investigated chemical system, leading to compression electron density atomic scaffold. Since no parameters other...
<div> <p>Psi4 is a free and open-source ab initio electronic structure program providing Hartree–Fock, density functional theory, many-body perturbation configuration interaction, cumulant symmetry-adapted coupled-cluster theory. Most of the methods are quite efficient thanks to fitting multi-core parallelism. The hybrid C++ Python, calculations may be run with very simple text files or using Python API, facilitating post-processing complex workflows; method developers also have...
We developed three bathochromic, green-light activatable, photolabile protecting groups based on a nitrodibenzofuran (NDBF) core with D-π-A push-pull structures. Variation of donor substituents (D) at the favored ring position enabled us to observe their impact photolysis quantum yields. Comparing our new azetidinyl-NDBF (Az-NDBF) group earlier published DMA-NDBF, we obtained insight into its excitation-specific photochemistry. While "two-photon-only" cage DMA-NDBF was inert against...
Abstract Photoactivatable compounds for example photoswitches or photolabile protecting groups (PPGs, photocages) spatiotemporal light control, play a crucial role in different areas of research. For each application, parameters such as the absorption spectrum, solubility respective media and/or photochemical quantum yields several competing processes need to be optimized. The design new tools therefore remains an important task. In this study, we exploited concept excited‐state‐aromaticity,...
Orbital-free density functional theory (OF-DFT) holds promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability the kinetic energy as a of electron alone. Here, we set out learn from truth provided more expensive Kohn-Sham theory. Such learning is confronted with two key challenges: Giving model sufficient expressivity and spatial context while limiting memory footprint afford computations on GPU creating sufficiently broad...
We present open-source implementations of the linear-scaling fast multipole method (FMM) within polarizable embedding (PE) model for efficient treatment large environments in computational spectroscopy simulations. The are tested accuracy, efficiency, and usability on systems as well more realistic biomolecular systems. explain how FMM parameters affect calculation molecular properties show that PE calculations employing can be carried out a black-box manner. efficiency approach is...
We present the derivation and implementation of complex, frequency-dependent polarizabilities for excited states using algebraic–diagrammatic construction polarization propagator (ADC) its intermediate state representation. Based on complex polarizability, we evaluate C6 dispersion coefficients states. The methodology is implemented up to third order in perturbation theory Python-driven adcc toolkit development application ADC methods. exemplify approach illustrative model systems compare it...
We present an implementation for the calculation of molecular response properties using algebraic-diagrammatic construction (ADC)/intermediate state representation approach. For second-order ADC model [ADC(2)], a memory-efficient ansatz avoiding storage double excitation amplitudes is investigated. compare performance different numerical algorithms solution underlying equations ADC(2) and show that our approach also strongly improves convergence behavior investigated compared with standard...
We present an implementation of the B term Magnetic Circular Dichroism (MCD) within Algebraic Diagrammatic Construction (ADC) scheme polarization propagator and its Intermediate State Representation. As illustrative results, MCD spectra ADC variants ADC(2), ADC(2)-x, ADC(3) molecular systems uracil, 2-thiouracil, 4-thiouracil, purine, hypoxanthine 1,4-naphthoquinone, 9,10-anthraquinone, 1-naphthylamine are computed compared with results obtained by using Resolution-of-Identity...
We propose the regularized compressed double factorization (RC-DF) method to classically compute representations of molecular Hamiltonians that enable efficient simulation with noisy intermediate scale (NISQ) and error corrected quantum algorithms. find already for small systems 12 20 qubits, resulting NISQ measurement scheme reduces number bases by roughly a factor three shot count reach chemical accuracy six compared truncated (DF) we see order magnitude improvements over Pauli grouping...