Related papers: Feasibility of first principles molecular dynamics…
The phase shift rules enable the estimation of the derivative of a quantum state with respect to phase parameters, providing valuable insights into the behavior and dynamics of quantum systems. This capability is essential in quantum…
Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…
A central concern of molecular dynamics simulations are the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system, and have generally been calculated using either predefined…
Basic concepts of quantum theory of information, principles of quantum calculations and the possibility of creation on this basis unique on calculation power and functioning principle device, named quantum computer, are briefly reviewed.…
Programmable quantum devices provide a platform to control the coherent dynamics of quantum wavefunctions. Here we experimentally realize adaptive monitored quantum circuits, which incorporate conditional feedback into non-unitary…
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…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the…
The procedure for simulating the nuclear magnetic resonance spectrum linked to the spin system of a molecule for a certain nucleus entails diagonalizing the associated Hamiltonian matrix. As the dimensions of said matrix grow exponentially…
Important nonlinear dynamics, such as those found in plasma and fluid systems, are typically hard to simulate on classical computers. Thus, if fault-tolerant quantum computers could efficiently solve such nonlinear problems, it would be a…
In this work, a path integral Car-Parrinello molecular dynamics simulation of liquid water is performed. It is found that the inclusion of nuclear quantum effects systematically improves the agreement of first principles simulations of…
Digital quantum computers promise exponential speedups in performing quantum time-evolution, providing an opportunity to simulate quantum dynamics of complex systems in physics and chemistry. However, the task of extracting desired quantum…
We show that certain computational algorithms can be simulated on a quantum computer with exponential efficiency and be insensitive to phase errors. Our explicit algorithm simulates accurately the classical chaotic dynamics for…
Classical simulations of time-dependent quantum systems are widely used in quantum control research. In particular, these simulations are commonly used to host iterative optimal control algorithms. This is convenient for algorithms that are…
We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
We have presented some practical consequences on the molecular-dynamics simulations arising from the numerical algorithm published recently in paper Int. J. Mod. Phys. C 16, 413 (2005). The algorithm is not a finite-difference method and…
Universal fault-tolerant quantum computers will require error-free execution of long sequences of quantum gate operations, which is expected to involve millions of physical qubits. Before the full power of such machines will be available,…
We develop several algorithms for performing quantum phase estimation based on basic measurements and classical post-processing. We present a pedagogical review of quantum phase estimation and simulate the algorithm to numerically determine…
Quantum computing has brought a paradigm change in computer science, where non-classical technologies have promised to outperform their classical counterpart. Such an advantage was only demonstrated for tasks without practical applications,…