A5016390620- Quantum Computing Algorithms and Architecture
- Quantum Information and Cryptography
- Alzheimer's disease research and treatments
- Quantum and electron transport phenomena
- Machine Learning in Materials Science
- Quantum many-body systems
- Neural Networks and Reservoir Computing
- Advanced Chemical Physics Studies
- Quantum Mechanics and Applications
- Spectroscopy and Quantum Chemical Studies
- Quantum-Dot Cellular Automata
- Nerve injury and regeneration
- Molecular spectroscopy and chirality
- Advanced NMR Techniques and Applications
- Chronic Obstructive Pulmonary Disease (COPD) Research
- Neurogenesis and neuroplasticity mechanisms
- Bone health and treatments
- Neuroinflammation and Neurodegeneration Mechanisms
- Graphene research and applications
- Metabolism, Diabetes, and Cancer
- Computational Drug Discovery Methods
- Topological Materials and Phenomena
- Cholinesterase and Neurodegenerative Diseases
- Genetic and Kidney Cyst Diseases
- Neurological Disease Mechanisms and Treatments
Dartmouth College
2016-2024
Royal Hobart Hospital
2024
National Research Council Canada
2009-2022
Dartmouth Hospital
2020
North East London NHS Foundation Trust
2016-2018
Azusa Pacific University
2018
ETH Zurich
2017
University of Oxford
2017
Columbia University
2012-2017
University of Vienna
2013-2015
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,...
The difficulty of simulating quantum systems, well known to chemists, prompted the idea computation. One can avoid steep scaling associated with exact simulation increasingly large systems on conventional computers, by mapping system another, more controllable one. In this review, we discuss what extent ideas in computation, now a well-established field, have been applied chemical problems. We describe algorithms that achieve significant advantages for electronic-structure problem, dynamics,...
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed field quantum chemistry to advance dramatically. However, lack computationally efficient methods for exact simulation systems on classical computers presents limitation current computational approaches. We report, in detail, how set pre-computed molecular integrals can be used explicitly create circuit, i.e. sequence elementary operations, that, when run...
\emph{Ab initio} computation of molecular properties is one the most promising applications quantum computing. While this problem widely believed to be intractable for classical computers, efficient algorithms exist which have potential vastly accelerate research throughput in fields ranging from material science drug discovery. Using a solid-state register realized nitrogen-vacancy (NV) defect diamond, we compute bond dissociation curve minimal basis helium hydride cation, HeH$^+$....
Quantum computers can in principle simulate quantum physics exponentially faster than their classical counterparts, but some technical hurdles remain. Here we consider methods to make proposed chemical simulation algorithms computationally fast on fault-tolerant the circuit model. Fault tolerance constrains choice of available gates, so that arbitrary gates required for a algorithm must be constructed from sequences fundamental operations. We examine techniques constructing which perform...
Present quantum computers often work with distinguishable qubits as their computational units. In order to simulate indistinguishable fermionic particles, it is first required map the state of qubits. The Bravyi-Kitaev Superfast (BKSF) algorithm can be used accomplish this mapping. BKSF mapping has connections error correction and opens door new ways understanding simulation in a topological context. Here, we present detailed exposition for molecular simulation. We provide transformed qubit...
Simulating molecules is believed to be one of the early stage applications for quantum computers. Current state-of-the-art computers are limited in size and coherence; therefore, optimizing resources execute algorithms crucial. In this work, we develop second quantization representation spatial symmetries, which then transformed their qubit operator representation. These representations used reduce number qubits required simulating molecules. We present our results various elucidate a formal...
Simulating fermionic lattice models with qubits requires mapping degrees of freedom to qubits. The simplest method for this task, the Jordan-Wigner transformation, yields strings Pauli operators acting on an extensive number This overhead can be a hindrance implementation qubit-based quantum simulators, especially in analog context. Here we thus review and analyze alternative fermion-to-qubit mappings, including two approaches by Bravyi Kitaev auxiliary fermion transformation. Bravyi-Kitaev...
Interest in building dedicated Quantum Information Science and Engineering (QISE) education programs has greatly expanded recent years. These are inherently convergent, complex, often resource intensive likely require collaboration with a broad variety of stakeholders. In order to address this combination challenges, we have captured ideas from many members the community. This manuscript not only addresses policy makers funding agencies (both public private regional international level) but...
We introduce the quantum stochastic walk (QSW), which determines evolution of a generalized quantum-mechanical on graph that obeys equation motion. Using an axiomatic approach, we specify rules for all possible quantum, classical, and quantum-stochastic transitions from vertex as defined by its connectivity. show how family QSWs encompasses both classical random (CRW) (QW) special cases but also includes more general probability distributions. As example, study QSW line glued tree depth...
Digital quantum simulation of fermionic systems is important in the context chemistry and physics. Simulating models on general purpose computers requires imposing a algebra qubits. The previously studied Jordan-Wigner Bravyi-Kitaev transformations are two techniques for accomplishing this task. Here, we reexamine an auxiliary fermion construction which maps operators to local performed by relaxing requirement that number qubits should match single-particle states. Instead, sites introduced...
Bosonic quantum devices offer a novel approach to realize computations, where the two-level system (qubit) is replaced with (an)harmonic oscillator (qumode) as fundamental building block of simulator. The simulation chemical structure and dynamics can then be achieved by representing or mapping Hamiltonians in terms bosonic operators. In this perspective, we review recent progress future potential using for addressing wide range challenging problems, including calculation molecular vibronic...
The progression toward end-stage Alzheimer's disease (AD) in the aging brain is driven by accumulating amyloid-β (Aβ)1-42 oligomers that accompanied downregulation of Trk A neurotrophin receptor and either upregulation or at least ma
Quantum ground-state problems are computationally hard for general many-body Hamiltonians; there is no classical or quantum algorithm known to be able solve them efficiently. Nevertheless, if a trial wavefunction approximating the ground state available, as often happens many in physics and chemistry, computer could employ this project by means of phase estimation (PEA). We performed an experimental realization idea implementing variational-wavefunction approach problem Heisenberg spin model...
The pan-specific p75 neurotrophin receptor (p75(NTR)) is believed to play an important role in the pathogenesis of Alzheimer's disease (AD). It involved mediating amyloid-β (Aβ) toxicity and stimulating amyloidogenesis. In addition, we have recently shown that cultured SH-SY5Y human neuroblastoma cells with Aβ(42) increases level membrane-associated p75(NTR) Aβ(42)-accumation two strains transgenic AD model mice accompanied by increased hippocampal (Chakravarthy et al. J Alzheimers Dis 19,...
Designing and optimizing cost functions energy landscapes is a problem encountered in many fields of science engineering. These can be embedded annealed experimentally controllable spin Hamiltonians. Using an approach based on group theory symmetries, we examine the embedding Boolean logic gates into ground state subspace such systems. We describe parameterized families diagonal Hamiltonians symmetry operations which preserve encoding truth tables formulas. The embeddings adder circuits are...
Simulation of fermionic many-body systems on a quantum computer requires suitable encoding degrees freedom into qubits. Here we revisit the Superfast Encoding introduced by Kitaev and one authors. This maps target Hamiltonian with two-body interactions graph degree $d$ to qubit simulator composed Pauli operators weight $O(d)$. A system $m$ fermi modes gets mapped $n=O(md)$ We propose Generalized Encodings (GSE) which require same number qubits as original but have more favorable properties....
In quantum chemistry, the price paid by all known efficient model chemistries is either truncation of Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere shortcomings algorithm designers and programmers but could stem from inherent difficulty simulating systems. Extensions information processing exploiting mechanics has led to new ways understanding ultimate limitations computational power. Interestingly, this perspective...
Abstract Though Cliffords and matchgates are both examples of classically simulable circuits, they considered for different reasons. The celebrated Gottesman-Knill explains the simulability Cliffords, efficient is understood via Pfaffians antisymmetric matrices. We take perspective that by studying Clifford-matchgate hybrid we expand set known circuits reach a better understanding what unifies these two circuit families. While Clifford conjugated matchgate single qubit outputs has been...
In his famous 1981 talk, Feynman proposed that unlike classical computers, which would presumably experience an exponential slowdown when simulating quantum phenomena, a universal simulator not. An ideal be controllable, and built using existing technology. some cases, moving away from gate-model-based implementations of computing may offer more feasible solution for particular experimental implementations. Here we consider adiabatic simulates the ground state properties sparse Hamiltonians...