26 papers · ranked by Valyu relevance
Leo Zhou, Dorit Aharonov
A major quantum computing application is analog Hamiltonian simulations, in which the low-lying spectrum of a simulator Hamiltonian ${H}^{{\prime}}$ encodes the physics of a target Hamiltonian H. Some families of 2D spin-lattice Hamiltonians-such as the Heisenberg or XY model on the square lattice-are known to be…
Alexander Engel, Graeme Smith, Scott Parker
The Vlasov-Maxwell system of equations, which describes classical plasma physics, is extremely challenging to solve, even by numerical simulation on powerful computers. By linearizing and assuming a Maxwellian background distribution function, we convert the Vlasov-Maxwell system into a Hamiltonian simulation problem.…
Srikar Chundury, Blake Burgstahler, Jiajia Li, In-Saeng Suh + 1 more
Efficient classical simulation of quantum Hamiltonian dynamics is often bottlenecked by exponential state growth and the overhead of generic sparse linear algebra. We introduce diagonal-budgeted Trotterization, a structure-aware strategy that decomposes Hamiltonians into factors preserving diagonal sparsity while…
Marek Miller, Jakob Günther, Freek Witteveen, Matthew S. Teynor + 4 more
'Mihael Erakovic' 'Markus Reiher' 'Gemma C. Solomon' 'Matthias Christandl'] Large-scale classical simulation of quantum computers is crucial for benchmarking quantum algorithms, establishing boundaries of quantum advantage and exploring heuristic quantum algorithms. We present a full-state vector simulation algorithm…
Swagat Kumar, Colin Michael Wilmott
The quantum imaginary time evolution (QITE) methodology was developed to overcome a critical issue as regards non-unitarity in the implementation of imaginary time evolution on a quantum computer. QITE has since been used to approximate ground states of various physical systems. In this paper, we demonstrate a…
Justin L. MacCallum, Mir Ishruna Muniyat, Kari Gaalswyk
Replica exchange is a widely used sampling strategy in molecular simulation. While a variety of methods exist for optimizing temperature replica exchange, less is known about how to optimize more general Hamiltonian replica exchange simulations. We present an algorithm for the on-line optimization of both temperature…
Raffaele Santagati, Jianwei Wang, Antonio A. Gentile, Stefano Paesani + 10 more
'Stefano Paesani' 'Nathan Wiebe' 'Jarrod R. McClean' 'Sam Morley-Short' 'Peter J. Shadbolt' 'Damien Bonneau' 'Joshua W. Silverstone' 'David P. Tew' 'Xiaoqi Zhou' 'Jeremy L. O’Brien' 'Mark G. Thompson'] We introduce the concept of an eigenstate witness and use it to find energies of quantum systems with quantum…
Aisaku Arakawa, Takeshi Hayashi, Masaaki Taniguchi, Satoshi Mikawa + 1 more
A Hamiltonian Monte Carlo algorithm is a Markov Chain Monte Carlo method that is considered more effective than the conventional Gibbs sampling method. Hamiltonian Monte Carlo is based on Hamiltonian dynamics, and it follows Hamilton’s equations, which are expressed as two differential equations. In the sampling…
Masayuki Ohzeki
Quantum annealing is a generic solver of the optimization problem that uses fictitious quantum fluctuation. Its simulation in classical computing is often performed using the quantum Monte Carlo simulation via the Suzuki-Trotter decomposition. However, the negative sign problem sometimes emerges in the simulation of…
Pengfei Wang, Gui-Quan Sun
Using the forward period analysis (FPA), we obtain the period of a Morse oscillator and mathematical pendulum system, with the accuracy of 100 significant digits. From these results, the long-term [0, 1060] (time unit) solutions, ranging from the Planck time to the age of the universe, are computed reliably and quickly…
Ashar J. Malik, David B. Ascher
Accurately modelling the potential energy landscapes that govern molecular interactions is a central challenge in computational biophysics. While quantum computers promise to solve such problems with high fidelity, a key bottleneck is the encoding of complex spatial information into low-qubit Hamiltonians suitable for…
Bharath Raghavan, David M. Rogers
Controllable protein sequence generation remains a central challenge in computational protein design, as most existing approaches rely on retraining, classifier guidance, or architectural modification to impose conditioning. Here we introduce ProtNHF, a generative model that enables continuous, quantitative control…
Joseph D. Andress, Alexander Engel, Yuan Shi, Scott Parker
Measurement Authors: ['Joseph D. Andress' 'Alexander Engel' 'Yuan Shi' 'Scott Parker'] We present a quantum algorithm based on repeated measurement to solve initial-value problems for nonlinear ordinary differential equations (ODEs), which may be generated from partial differential equations in plasma physics. We map a…
Ka-Wa Yip
We develop an analog classical simulation algorithm of noiseless quantum dynamics. By formulating the Schr¨odinger equation into a linear system of real-valued ordinary differential equations (ODEs), the probability amplitudes of a complex state vector can be encoded in the continuous physical variables of an analog…
Authors not listed
One of the main applications for which quantum computers are hoped to find utility is in simulating ground state energies and other observables of molecular chemical systems. The recently proposed sample-based diagonalization method is a readily implementable method for this task on current-day hardware using short…
Authors not listed
Molecular Polariton is becoming one of the leading directions to control a multitude of chemical and physical processes, such as charge transfer, selective bond breaking, and excited state dynamics. Accurately and efficiently simulating polariton properties under the collective coupling regimes (between $N$ molecules…
Elizabeth A Stoll
Neuronal populations in the cerebral cortex engage in probabilistic coding, effectively encoding the state of the surrounding environment with high accuracy and extraordinary energy efficiency. A new approach models the inherently probabilistic nature of cortical neuron signaling outcomes as a thermodynamic process of…
Authors not listed
Nonadiabatic dynamics simulations complement time-resolved experiments by revealing ultrafast excited-states mechanistic information in photochemical reactions. Understanding the relaxation mechanisms of photo-excited molecules finds application in energy, material, and medicinal research. However, with substantial…
Josh Fass, David A. Sivak, Gavin E. Crooks, Kyle A. Beauchamp + 2 more
While Langevin integrators are popular in the study of equilibrium properties of complex systems, it is challenging to estimate the timestep-induced discretization error: the degree to which the sampled phase-space or configuration-space probability density departs from the desired target density due to the use of a…
Hayley R. Petras, William Z. Van Benschoten, Sai Kumar Ramadugu, James J. Shepherd
'James J. Shepherd'] Density matrix quantum Monte Carlo (DMQMC) is a recently developed method for stochastically sampling the N-particle thermal density matrix to obtain exact-on-average energies for model and ab initio systems. We report a systematic numerical study of the sign problem in DMQMC based on simulations…
Shijun Liao
equations Authors: ['Shijun Liao'] Abstract Currently, Jin et al. proposed a quantum simulation technique for any a linear PDE, called Schr¨odingerisation [1–3], which has been successfully applied to solve many non-Hamiltonian linear PDEs. In this paper, the Schr¨odingerisation technique of quantum simulation is…
Denis Tikhonov, Yury Vishnevskiy
In this work we discuss the generally applicableWigner sampling and introduce a new, simplified Wigner sampling method, for computationally effective modeling of molecular properties containing nuclear quantum effects and vibrational anharmonicity. For various molecular systems have been performed test calculations of…
G. G. Guerreschi, A. Y. Matsuura
Computational quantum technologies are entering a new phase in which noisy intermediate-scale quantum computers are available, but are still too small to benefit from active error correction. Even with a finite coherence budget to invest in quantum information processing, noisy devices with about 50 qubits are expected…
Yuanfei Xue, Jia-Ning Wang, Wenxin Hu, Jun Zheng + 6 more
Path integral molecular dynamics (PIMD) is becoming a routinely applied method for the incorporation of the nuclear quantum effect in computer simulations. However, direct PIMD simulations at an ab initio level of theory are formidably expensive. Using the protonated 1,8-bis(dimethylamino)naphthalene molecule as an…
Authors not listed
We benchmark the accuracy of various trajectory-based non-adiabatic methods in simulating the polariton relaxation dynamics under the collective coupling regime. The Holstein-Tavis-Cummings (HTC) Hamiltonian is used to describe the hybrid light-matter system of N molecules coupled to a single cavity mode. We apply…
Mario BARBATTI, Mattia Bondanza, Rachel Crespo-Otero, Baptiste Demoulin + 13 more
Newton-X is an open-source computational platform to perform nonadiabatic molecular dynamics based on surface hopping and spectrum simulations using the nuclear ensemble approach. Both are among the most common methodologies in computational chemistry for photophysical and photochemical investigations. This paper…