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Book ; Online: Benchmarking quantum computer simulation software packages

Jamadagni, Amit / Läuchli, Andreas M. / Hempel, Cornelius

2024

Abstract: Rapid advances in quantum computing technology lead to an increasing need for software simulators that enable both algorithm design and the validation of results obtained from quantum hardware. This includes calculations that aim at probing regimes of ... ...

Abstract	Rapid advances in quantum computing technology lead to an increasing need for software simulators that enable both algorithm design and the validation of results obtained from quantum hardware. This includes calculations that aim at probing regimes of quantum advantage, where a quantum computer outperforms a classical computer in the same task. High performance computing (HPC) platforms play a crucial role as today's quantum devices already reach beyond the limits of what powerful workstations can model, but a systematic evaluation of the individual performance of the many offered simulation packages is lacking so far. In this Technical Review, we benchmark several software packages capable of simulating quantum dynamics with a special focus on HPC capabilities. We develop a containerized toolchain for benchmarking a large set of simulation packages on a local HPC cluster using different parallelisation capabilities, and compare the performance and system size-scaling for three paradigmatic quantum computing tasks. Our results can help finding the right package for a given simulation task and lay the foundation for a systematic community effort to benchmark and validate upcoming versions of existing and also newly developed simulation packages. Comment: 18 pages, 10 figures, 3 tables; for online data exploration of the benchmarking results see https://qucos.qchub.ch
Keywords	Quantum Physics ; Computer Science - Emerging Technologies ; Physics - Computational Physics
Subject code	000
Publishing date	2024-01-17
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Book ; Online ; Thesis: Entwicklung und biologische Evaluation neuartiger Proteinkinaseinhibitoren als Wirkstoffkandidaten gegen resistente Tumoren

Hempel, Cornelius [Verfasser]

2017

Author's details	Cornelius Hempel
Keywords	Medizin, Gesundheit ; Medicine, Health
Subject code	sg610
Language	German
Publisher	Halle ; Universitäts- und Landesbibliothek Sachsen-Anhalt
Publishing place	Saale
Document type	Book ; Online ; Thesis
Database	Digital theses on the web

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Article: Predicting molecular vibronic spectra using time-domain analog quantum simulation.

MacDonell, Ryan J / Navickas, Tomas / Wohlers-Reichel, Tim F / Valahu, Christophe H / Rao, Arjun D / Millican, Maverick J / Currington, Michael A / Biercuk, Michael J / Tan, Ting Rei / Hempel, Cornelius / Kassal, Ivan

Chemical science

2023 Volume 14, Issue 35, Page(s) 9439–9451

Abstract: Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom. Although ... ...

Abstract	Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom. Although quantum computers promise to reduce this computational cost, existing quantum approaches rely on combining signals from individual eigenstates, an approach whose cost grows exponentially with molecule size. Here, we introduce a method for scalable analog quantum simulation of molecular spectroscopy: by performing simulations in the time domain, the number of required measurements depends on the desired spectral range and resolution, not molecular size. Our approach can treat more complicated molecular models than previous ones, requires fewer approximations, and can be extended to open quantum systems with minimal overhead. We present a direct mapping of the underlying problem of time-domain simulation of molecular spectra to the degrees of freedom and control fields available in a trapped-ion quantum simulator. We experimentally demonstrate our algorithm on a trapped-ion device, exploiting both intrinsic electronic and motional degrees of freedom, showing excellent quantitative agreement for a single-mode vibronic photoelectron spectrum of SO
Language	English
Publishing date	2023-08-10
Publishing country	England
Document type	Journal Article
ZDB-ID	2559110-1
ISSN	2041-6539 ; 2041-6520
ISSN (online)	2041-6539
ISSN	2041-6520
DOI	10.1039/d3sc02453a
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Quantum Oscillator Noise Spectroscopy via Displaced Cat States.

Milne, Alistair R / Hempel, Cornelius / Li, Li / Edmunds, Claire L / Slatyer, Harry J / Ball, Harrison / Hush, Michael R / Biercuk, Michael J

Physical review letters

2021 Volume 126, Issue 25, Page(s) 250506

Abstract: Quantum harmonic oscillators are central to many modern quantum technologies. We introduce a method to determine the frequency noise spectrum of oscillator modes through coupling them to a qubit with continuously driven qubit-state-dependent ... ...

Abstract	Quantum harmonic oscillators are central to many modern quantum technologies. We introduce a method to determine the frequency noise spectrum of oscillator modes through coupling them to a qubit with continuously driven qubit-state-dependent displacements. We reconstruct the noise spectrum using a series of different drive phase and amplitude modulation patterns in conjunction with a data-fusion routine based on convex optimization. We apply the technique to the identification of intrinsic noise in the motional frequency of a single trapped ion with sensitivity to fluctuations at the sub-Hz level in a spectral range from quasi-dc up to 50 kHz.
Language	English
Publishing date	2021-07-08
Publishing country	United States
Document type	Journal Article
ZDB-ID	208853-8
ISSN	1079-7114 ; 0031-9007
ISSN (online)	1079-7114
ISSN	0031-9007
DOI	10.1103/PhysRevLett.126.250506
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Article: Analog quantum simulation of chemical dynamics.

MacDonell, Ryan J / Dickerson, Claire E / Birch, Clare J T / Kumar, Alok / Edmunds, Claire L / Biercuk, Michael J / Hempel, Cornelius / Kassal, Ivan

Chemical science

2021 Volume 12, Issue 28, Page(s) 9794–9805

Abstract: Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer approximation ... ...

Abstract	Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer approximation further complicates the problem by entangling nuclear and electronic degrees of freedom. Here, we show that analog quantum simulators can efficiently simulate molecular dynamics using commonly available bosonic modes to represent molecular vibrations. Our approach can be implemented in any device with a qudit controllably coupled to bosonic oscillators and with quantum hardware resources that scale linearly with molecular size, and offers significant resource savings compared to digital quantum simulation algorithms. Advantages of our approach include a time resolution orders of magnitude better than ultrafast spectroscopy, the ability to simulate large molecules with limited hardware using a Suzuki-Trotter expansion, and the ability to implement realistic system-bath interactions with only one additional interaction per mode. Our approach can be implemented with current technology;
Language	English
Publishing date	2021-06-18
Publishing country	England
Document type	Journal Article
ZDB-ID	2559110-1
ISSN	2041-6539 ; 2041-6520
ISSN (online)	2041-6539
ISSN	2041-6520
DOI	10.1039/d1sc02142g
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Article ; Online: Adaptive characterization of spatially inhomogeneous fields and errors in qubit registers

Riddhi Swaroop Gupta / Claire L. Edmunds / Alistair R. Milne / Cornelius Hempel / Michael J. Biercuk

npj Quantum Information, Vol 6, Iss 1, Pp 1-

2020 Volume 10

Abstract: Abstract New quantum computing architectures consider integrating qubits as sensors to provide actionable information useful for calibration or decoherence mitigation on neighboring data qubits, but little work has addressed how such schemes may be ... ...

Abstract	Abstract New quantum computing architectures consider integrating qubits as sensors to provide actionable information useful for calibration or decoherence mitigation on neighboring data qubits, but little work has addressed how such schemes may be efficiently implemented in order to maximize information utilization. Techniques from classical estimation and dynamic control, suitably adapted to the strictures of quantum measurement, provide an opportunity to extract augmented hardware performance through automation of low-level characterization and control. In this work, we present an adaptive learning framework, Noise Mapping for Quantum Architectures (NMQA), for scheduling of sensor–qubit measurements and efficient spatial noise mapping (prior to actuation) across device architectures. Via a two-layer particle filter, NMQA receives binary measurements and determines regions within the architecture that share common noise processes; an adaptive controller then schedules future measurements to reduce map uncertainty. Numerical analysis and experiments on an array of trapped ytterbium ions demonstrate that NMQA outperforms brute-force mapping by up to 20× (3×) in simulations (experiments), calculated as a reduction in the number of measurements required to map a spatially inhomogeneous magnetic field with a target error metric. As an early adaptation of robotic control to quantum devices, this work opens up exciting new avenues in quantum computer science.
Keywords	Physics ; QC1-999 ; Electronic computers. Computer science ; QA75.5-76.95
Language	English
Publishing date	2020-06-01T00:00:00Z
Publisher	Nature Publishing Group
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Environment-Assisted Quantum Transport in a 10-qubit Network.

Maier, Christine / Brydges, Tiff / Jurcevic, Petar / Trautmann, Nils / Hempel, Cornelius / Lanyon, Ben P / Hauke, Philipp / Blatt, Rainer / Roos, Christian F

Physical review letters

2019 Volume 122, Issue 5, Page(s) 50501

Abstract: The way in which energy is transported through an interacting system governs fundamental properties in nature such as thermal and electric conductivity or phase changes. Remarkably, environmental noise can enhance the transport, an effect known as ... ...

Abstract	The way in which energy is transported through an interacting system governs fundamental properties in nature such as thermal and electric conductivity or phase changes. Remarkably, environmental noise can enhance the transport, an effect known as environment-assisted quantum transport (ENAQT). In this Letter, we study ENAQT in a network of coupled spins subject to engineered static disorder and temporally varying dephasing noise. The interacting spin network is realized in a chain of trapped atomic ions, and energy transport is represented by the transfer of electronic excitation between ions. With increasing noise strength, we observe a crossover from coherent dynamics and Anderson localization to ENAQT and finally a suppression of transport due to the quantum Zeno effect. We find that in the regime where ENAQT is most effective, the transport is mainly diffusive, displaying coherences only at very short times. Further, we show that dephasing characterized by non-Markovian noise can maintain coherences longer than white noise dephasing, with a strong influence of the spectral structure on the transport efficiency. Our approach represents a controlled and scalable way to investigate quantum transport in many-body networks under static disorder and dynamic noise.
Language	English
Publishing date	2019-03-01
Publishing country	United States
Document type	Journal Article
ZDB-ID	208853-8
ISSN	1079-7114 ; 0031-9007
ISSN (online)	1079-7114
ISSN	0031-9007
DOI	10.1103/PhysRevLett.122.050501
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Article ; Online: Discovery of novel dual inhibitors of receptor tyrosine kinases EGFR and IGF-1R.

Hempel, Cornelius / Totzke, Frank / Schächtele, Christoph / Najjar, Abdulkarim / Sippl, Wolfgang / Ritter, Christoph / Hilgeroth, Andreas

Journal of enzyme inhibition and medicinal chemistry

2017 Volume 32, Issue 1, Page(s) 271–276

Abstract: Novel 4-benzylamino benzo-anellated pyrrolo[2,3-b]pyridines have been synthesized with varied substitution patterns both at the molecular scaffold of the benzo-anellated ring and at the 4-benzylamino residue. With a structural similarity to substituted ... ...

Abstract	Novel 4-benzylamino benzo-anellated pyrrolo[2,3-b]pyridines have been synthesized with varied substitution patterns both at the molecular scaffold of the benzo-anellated ring and at the 4-benzylamino residue. With a structural similarity to substituted thieno[2,3-d]pyrimidines as epidermal growth factor receptor (EGFR) inhibitors, we characterized the inhibition of EGFR for our novel compounds. As receptor heterodimerization gained certain interest as mechanism of cancer cells to become resistant against novel protein kinase inhibitors, we additionally measured the inhibition of insulin-like growth factor receptor IGF-1R which is a prominent receptor for such heterodimerizations with EGFR. Structure-activity relationships are discussed for both kinase inhibitions depending on the varied substitution patterns. We discovered novel dual inhibitors of both receptor tyrosine kinases with interest for further studies to reduce inhibitor resistance developments in cancer treatment.
MeSH term(s)	Drug Discovery ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacology ; Proton Magnetic Resonance Spectroscopy ; Receptor, Epidermal Growth Factor/antagonists & inhibitors ; Receptor, IGF Type 1/antagonists & inhibitors ; Spectrometry, Mass, Electrospray Ionization ; Spectrophotometry, Infrared
Chemical Substances	Enzyme Inhibitors ; Receptor, Epidermal Growth Factor (EC 2.7.10.1) ; Receptor, IGF Type 1 (EC 2.7.10.1)
Language	English
Publishing date	2017-12
Publishing country	England
Document type	Journal Article
ZDB-ID	2082578-X
ISSN	1475-6374 ; 1475-6366
ISSN (online)	1475-6374
ISSN	1475-6366
DOI	10.1080/14756366.2016.1247062
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Article ; Online: Unique variants in CLCN3, encoding an endosomal anion/proton exchanger, underlie a spectrum of neurodevelopmental disorders.

Duncan, Anna R / Polovitskaya, Maya M / Gaitán-Peñas, Héctor / Bertelli, Sara / VanNoy, Grace E / Grant, Patricia E / O'Donnell-Luria, Anne / Valivullah, Zaheer / Lovgren, Alysia Kern / England, Elaina M / Agolini, Emanuele / Madden, Jill A / Schmitz-Abe, Klaus / Kritzer, Amy / Hawley, Pamela / Novelli, Antonio / Alfieri, Paolo / Colafati, Giovanna Stefania / Wieczorek, Dagmar /

American journal of human genetics

2021 Volume 108, Issue 8, Page(s) 1450–1465

Abstract: The genetic causes of global developmental delay (GDD) and intellectual disability (ID) are diverse and include variants in numerous ion channels and transporters. Loss-of-function variants in all five endosomal/lysosomal members of the CLC family of ... ...

Abstract	The genetic causes of global developmental delay (GDD) and intellectual disability (ID) are diverse and include variants in numerous ion channels and transporters. Loss-of-function variants in all five endosomal/lysosomal members of the CLC family of Cl
MeSH term(s)	Adolescent ; Animals ; Child ; Child, Preschool ; Chloride Channels/genetics ; Disease Models, Animal ; Female ; Homozygote ; Humans ; Infant ; Infant, Newborn ; Ion Channels/physiology ; Male ; Mice ; Mice, Knockout ; Mutation ; Neurodevelopmental Disorders/etiology ; Neurodevelopmental Disorders/metabolism ; Neurodevelopmental Disorders/pathology ; Phenotype
Chemical Substances	Chloride Channels ; ClC-3 channel ; Ion Channels
Language	English
Publishing date	2021-06-28
Publishing country	United States
Document type	Case Reports ; Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't
ZDB-ID	219384-x
ISSN	1537-6605 ; 0002-9297
ISSN (online)	1537-6605
ISSN	0002-9297
DOI	10.1016/j.ajhg.2021.06.003
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Article ; Online: Novel structurally varied N-alkyl 1,4-dihydropyridines as ABCB1 inhibitors: structure-activity relationships, biological activity and first bioanalytical evaluation.

Hilgeroth, Andreas / Baumert, Christiane / Coburger, Claudius / Seifert, Marianne / Krawczyk, Sören / Hempel, Cornelius / Neubauer, Felix / Krug, Martin / Molnár, Josef / Lage, Hermann

Medicinal chemistry (Shariqah (United Arab Emirates))

2012 Volume 9, Issue 4, Page(s) 487–493

Abstract: Series of structurally varied N-alkyl 1,4-dihydropyridines and novel benzo-annelated derivatives as 1,4- dihydroquinolines have been characterized as ABCB1 inhibitors. Structure-activity relationships (SARs) are discussed. Cytotoxic activities of ... ...

Abstract	Series of structurally varied N-alkyl 1,4-dihydropyridines and novel benzo-annelated derivatives as 1,4- dihydroquinolines have been characterized as ABCB1 inhibitors. Structure-activity relationships (SARs) are discussed. Cytotoxic activities of selected compounds have been determined. A first bioanalysis of ABCB1 substrate properties has been carried out in a cell-based model. Compounds with highest ABCB1 inhibiting activities were no substrates of ABCB1 and not transported by the efflux pump, thus profiling the new ABCB1 inhibitors.
MeSH term(s)	ATP Binding Cassette Transporter, Subfamily B ; ATP Binding Cassette Transporter, Subfamily B, Member 1/antagonists & inhibitors ; ATP Binding Cassette Transporter, Subfamily B, Member 1/metabolism ; Cell Line, Tumor ; Cells, Cultured ; Dihydropyridines/chemistry ; Dihydropyridines/pharmacology ; Dose-Response Relationship, Drug ; Humans ; Quinolines/chemistry ; Quinolines/pharmacology ; Structure-Activity Relationship
Chemical Substances	ABCB1 protein, human ; ATP Binding Cassette Transporter, Subfamily B ; ATP Binding Cassette Transporter, Subfamily B, Member 1 ; Dihydropyridines ; Quinolines
Language	English
Publishing date	2012-07-01
Publishing country	Netherlands
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ISSN	1875-6638
ISSN (online)	1875-6638
DOI	10.2174/1573406411309040002
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