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As of now, an optimal quantum algorithm solving partial differential equations eludes us. There are several different methods, each with their own strengths and weaknesses. In past years comparisons of these existing methods have been made,…
Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…
We develop a quantum process tomography method, which variationally reconstruct the map of a process, using noisy and incomplete information about the dynamics. The new method encompasses the most common quantum process tomography schemes.…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
We present an algorithm to compute the number of solutions of the (constrained) number partitioning problem. A concrete implementation of the algorithm on an Ising-type quantum computer is given.
Radiative processes, where a photon/neutrino is emitted as a result of a collision or decay of a particle, play a central role in atomic, nuclear and particle physics. Their rate is determined by certain off-diagonal matrix elements with…
Large-scale quantum computation will only be achieved if experimentally implementable quantum error correction procedures are devised that can tolerate experimentally achievable error rates. We describe a quantum error correction procedure…
If accepted, the paper will be available at http://pubs.acs.org/journals/jpcbfh/
Quantum computing is viewed as a promising technology because of its potential for polynomial growth in complexity, in contrast to the exponential growth observed in its classical counterparts. In the current Noisy Intermediate-Scale…
We propose a new kernel that quantifies success for the task of computing a core-periphery partition for an undirected network. Finding the associated optimal partitioning may be expressed in the form of a quadratic unconstrained binary…
Complex processes often arise from sequences of simpler interactions involving a few particles at a time. These interactions, however, may not be directly accessible to experiments. Here we develop the first efficient method for unravelling…
In this paper, we review some features of quantum annealing and related topics from viewpoints of statistical physics, condensed matter physics, and computational physics. We can obtain a better solution of optimization problems in many…
Accurate quantum mechanical treatment of molecular reactions remains a longstanding challenge, especially for reactions involving deep potential wells and long-lived intermediate complexes. Here, we introduce an interaction region…
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treating a moderate number of orbitals within an active space in a…
Quantum bits have technological imperfections. Additionally, the capacity of a component that can be implemented feasibly is limited. Therefore, distributed quantum computation is required to scale up quantum computers. This dissertation…
The calculation of the diffusion-controlled reaction rate for partially absorbing, non-spherical boundaries presents a formidable problem of broad relevance. In this paper we take the reference case of a spherical boundary and work out a…
Executing large quantum circuits is not feasible using the currently available NISQ (noisy intermediate-scale quantum) devices. The high costs of using real quantum devices make it further challenging to research and develop quantum…
The ab initio calculation of exact quantum reaction rate constants comes at a high cost due to the required dynamics of reactants on multidimensional potential energy surfaces. In turn, this impedes the rapid design of the kinetics for…
Mean-Field Ring Polymer Molecular Dynamics (MF-RPMD) is a powerful, efficient, and accurate method for approximate quantum dynamic simulations of multi-level system dynamics. Initial efforts to compute nonadiabatic reaction rates using…