相关论文: Extracting molecular Hamiltonian structure from ti…

The capabilities of the functional-analytic and of the functional-integral approach for the construction of the Hamiltonian as a self-adjoint operator on Hilbert space are compared in the context of non-relativistic quantum mechanics.…

With the advent of near-term quantum computers, the simulation of properties of solids using quantum algorithms becomes possible. By an adequate description of the system's Hamiltonian, variational methods enable to fetch the band structure…

In this work, we initiate the study of Hamiltonian learning for positive temperature bosonic Gaussian states, the quantum generalization of the widely studied problem of learning Gaussian graphical models. We obtain efficient protocols,…

We consider quantum systems which interact strongly with a rapidly varying environment and derive a Schrodinger-like equation which describes the time evolution of the average wave function. We show that the corresponding Hamiltonian can be…

Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…

We performed molecular dynamics simulations on a one-dimensional diatomic gas to investigate the possible long time scale inherent in heterogeneous Hamiltonian systems. The exponentially long time scale for energy sharing between the…

We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…

To reduce the large amount of time spent screening, identifying, and recruiting patients into clinical trials, we need prescreening systems that are able to automate the data extraction and decision-making tasks that are typically relegated…

A simple pseudo-Hamiltonian formulation is proposed for the linear inhomogeneous systems of ODEs. In contrast to the usual Hamiltonian mechanics, our approach is based on the use of non-stationary Poisson brackets, i.e. corresponding…

We present a machine-learning method for predicting sharp transitions in a Hamiltonian phase diagram by extrapolating the properties of quantum systems. The method is based on Gaussian Process regression with a combination of kernels chosen…

Characterizing quantum many-body systems is a fundamental problem across physics, chemistry, and materials science. While significant progress has been made, many existing Hamiltonian learning protocols demand digital quantum control over…

We formulate an optimization problem of Hamiltonian design based on the variational principle. Given a variational ansatz for a Hamiltonian we construct a loss function to be minimised as a weighted sum of relevant Hamiltonian properties…

By the method of discrete transformation equations of 3-th wave hierarchy are constructed. We present in explicit form two Poisson structures, which allow to construct Hamiltonian operator consequent application of which leads to all…

A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…

The goal of this contribution is to introduce the Hamiltonian formalism of theoretical mechanics for analysing motion in generic linear and non-linear dynamical systems, including particle accelerators. This framework allows the derivation…

Hamiltonian diagonalization is at the heart of understanding physical properties and practical applications of quantum systems. It is highly desired to design quantum algorithms that can speedup Hamiltonian diagonalization, especially those…

We develop a method to learn physical systems from data that employs feedforward neural networks and whose predictions comply with the first and second principles of thermodynamics. The method employs a minimum amount of data by enforcing…

In this paper we introduce a method for finding a time independent Hamiltonian of a given dynamical system by canonoid transformation. We also find a condition that the system should satisfy to have an equivalent time independent…

We investigate the attosecond response of the electronic cloud of a molecular system to an outer-valence ionization. The time needed for the remaining electrons to respond to a sudden perturbation in the electronic structure of the molecule…

We follow up on our previous works which presented a possible approach for deriving symplectic schemes for a certain class of highly oscillatory Hamiltonian systems. The approach considers the Hamilton-Jacobi form of the equations of…