相关论文: Extracting molecular Hamiltonian structure from ti…
Additional information about the eigenvalues and eigenvectors of a physical system demands extension of the effective Hamiltonian in use. In this work we extend the effective Hamiltonian that describes partially a physical system so that…
In the band theory, first-principles calculations, the tight-binding method and the effective $k\cdot p$ model are usually employed to investigate the electronic structure of condensed matters. The effective $k\cdot p$ model has a compact…
A canonical Hamiltonian formalism is derived for a class of Ermakov systems specified by several different frequency functions. This class of systems comprises all known cases of Hamiltonian Ermakov systems and can always be reduced to…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
Characterizing noisy quantum devices requires methods for learning the underlying quantum Hamiltonian which governs their dynamics. Often, such methods compare measurements to simulations of candidate Hamiltonians, a task which requires…
It is shown how to construct a time-independent Hamiltonian having only one degree of freedom from which an arbitrary linear constant-coefficient evolution equation of any order can be derived.
We examine computational techniques and methodologies currently in use to explore electronic excitation energy transfer in the context of light-harvesting complexes in photosynthetic antenna systems, and comment on some new insights into…
In this work we present a new and efficient Bayesian method for nonlinear three dimensional large scale structure inference. We employ a Hamiltonian Monte Carlo (HMC) sampler to obtain samples from a multivariate highly non-Gaussian…
In this paper we consider a generalized classical mechanics with fractional derivatives. The generalization is based on the time-clock randomization of momenta and coordinates taken from the conventional phase space. The fractional…
Characterization of qubit couplings in many-body quantum systems is essential for benchmarking quantum computation and simulation. We propose a tomographic measurement scheme to determine all the coupling terms in a general many-body…
We study the problem of learning an unknown quantum many-body Hamiltonian $H$ from black-box queries to its time evolution $e^{-\mathrm{i} H t}$. Prior proposals for solving this task either impose some assumptions on $H$, such as its…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of…
We propose an efficient quantum algorithm for simulating the dynamics of general Hamiltonian systems. Our technique is based on a power series expansion of the time-evolution operator in its off-diagonal terms. The expansion decouples the…
Hamiltonian structure is pursued and uncovered in collisional and collisionless gyrokinetic theory. A new Hamiltonian formulation of collisionless electromagnetic theory is presented that is ideally suited to implementation on modern…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
We propose a new approach to constructing a phase diagram using the effective Hamiltonian derived only from a single real-space image produced by scanning tunneling microscopy (STM). Currently, there have been two main methods to construct…
Implicit in the study of magnetic materials is the concept of spin Hamiltonians, which emerge as the low-energy theories of correlation-driven insulators. In order to predict and establish such Hamiltonians for real materials, a variety of…
In this paper, time-independent Hamiltonian systems are investigated via a Lie-group/algebra formalism. The (unknown) solution linked with the Hamiltonian is considered to be a Lie-group transformation of the initial data, where the group…
Based on ideas due to Scovel-Weinstein, I present a general framework for constructing fluid moment closures of the Vlasov-Poisson system that exactly preserve that system's Hamiltonian structure. Notably, the technique applies in any space…