相关论文: Direct Extension of Density-Matrix Renormalization…

The density-matrix renormalization-group (DMRG) algorithm is extended to treat time-dependent problems. The method provides a systematic and robust tool to explore out-of-equilibrium phenomena in quantum many-body systems. We illustrate the…

Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for…

Nonnegative matrix factorization (NMF) is a powerful technique for dimension reduction, extracting latent factors and learning part-based representation. For large datasets, NMF performance depends on some major issues: fast algorithms,…

Percolation refers to an interesting class of problems related to the properties of disordered systems, usually formulated in terms of objects randomly placed on an underlying lattice or continuum. Despite the simplicity of the setup, most…

We derive a one-step extension of the well known Swanson oscillator that describes a specific type of pseudo-Hermitian quadratic Hamiltonian connected to an extended harmonic oscillator model. Our analysis is based on the use of the…

We apply the higher order tensor renormalization group to two and three dimensional relativistic fermion systems on the lattice. In order to perform a coarse-graining of tensor networks including Grassmann variables, we introduce Grassmann…

We present the speedup from a novel parallel implementation of the multicanonical method on the example of a lattice gas in two and three dimensions. In this approach, all cores perform independent equilibrium runs with identical weights,…

We present here the systematic development of quantitative lattice simulations of dense polymers through a novel computational technique that allows for an efficient accounting of the chain conformations. Our approach is based on the…

Although substantial progress has been achieved in solving quantum impurity problems, the numerical renormalization group (NRG) method generally performs poorly when applied to quantum lattice systems in a real-space blocking form. The…

We propose a novel many-body framework combining the density matrix renormalization group (DMRG) with the valence-space (VS) formulation of the in-medium similarity renormalization group. This hybrid scheme admits for favorable…

Machine learning potentials have achieved great success in accelerating atomistic simulations. Many of them relying on atom-centered local descriptors are natural for parallelization. More recent message passing neural network (MPNN) models…

We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…

Defect-free atomic arrays have been demonstrated as a scalable and fully-controllable platform for quantum simulations and quantum computations. To push the qubit size limit of this platform further, we design an integrated measurement and…

High fidelity scientific simulations modeling physical phenomena typically require solving large linear systems of equations which result from discretization of a partial differential equation (PDE) by some numerical method. This step often…

We generalise the non-affine theory of viscoelasticity for use with large, well-sampled systems of arbitrary chemical complexity. Having in mind predictions of mechanical and vibrational properties of amorphous systems with atomistic…

A symmetrized Density Matrix Renormalization Group procedure together with the correction vector approach is shown to be highly accurate for obtaining dynamic linear and third order polarizabilities of one-dimensional Hubbard and $U-V$…

The multi-level hp-refinement scheme is a powerful extension of the finite element method that allows local mesh adaptation without the trouble of constraining hanging nodes. This is achieved through hierarchical high-order overlay meshes,…

We develop a formalism for mapping the exact dynamics of an ensemble of disordered quantum systems onto the dynamics of a single particle propagating along a semi-infinite lattice, with parameters determined by the probability distribution…

We discuss the issue of renormalization and the derivation of effective interactions for light-cone Hamiltonians in the context of large-N scalar matrix models with $\Phi^3$ interactions. For various space-time dimensions $D \geq 3$, we…

We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonians, and show applications in \emph{ab initio} molecular…