相关论文: Constructing Hubbard Models for the Hydrogen Chain…

We explore the universal signatures of quantum phase transitions that can be extracted with the density matrix renormalization group (DMRG) algorithm applied to quantum chains with a gradient. We present high-quality data collapses for the…

We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…

We provide a formal derivation of a reduced model for twisted bilayer graphene (TBG) from Density Functional Theory. Our derivation is based on a variational approximation of the TBG Kohn-Sham Hamiltonian and asymptotic limit techniques. In…

Model order reduction is a technique that is used to construct low-order approximations of large-scale dynamical systems. In this paper, we investigate a balancing based model order reduction method for dynamical systems with a linear…

Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…

We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculations. We compare two different ways to represent the relevant…

Three coarse-grained molecular dynamics (MD) models are investigated with the aim of developing and analyzing multiscale methods which use MD simulations in parts of the computational domain and (less detailed) Brownian dynamics (BD)…

A new approach to derivation of various effective-field approximation for lattice spin models is presented. It is shown that it can give a number of methods, including the DMRG method, that can be used to find generally inhomogeneous…

In this work we calculate the correction to the ground state energy of the hydrogen atom due to contributions arising from the presence of a minimal length. The minimal length scenario is introduced by means of modifying the Dirac equation…

The Similarity Renormalization Group (SRG) is a continuous series of unitary transformations that can be implemented as a flow equation. When the relative kinetic energy ($\Trel$) is used in the SRG generator, nuclear structure calculations…

This work presents a physics-informed neural network approach bridging deep-learning force field and electronic structure simulations, illustrated through twisted two-dimensional large-scale material systems. The deep potential molecular…

Chemical kinetic models in terms of ordinary differential equations correspond to finite dimensional dissipative dynamical systems involving a multiple time scale structure. Most dimension reduction approaches aimed at a slow…

We extend a previously proposed rotation and truncation scheme to optimize quantum Anderson impurity calculations with exact diagonalization [PRB 90, 085102 (2014)] to density-matrix renormalization group (DMRG) calculations. The method…

We present an infinite lattice DMRG sweeping procedure which can be used as a replacement for the standard infinite lattice blocking schemes. Although the scheme is generally applicable to any system, its main advantages are the correct…

A repulsive Hubbard model with both spin-asymmetric hopping (${t_\uparrow\neq t_\downarrow}$) and a staggered potential (of strength $\Delta$) is studied in one dimension. The model is a compound of the mass-imbalanced (${t_\uparrow\neq…

It is challenging to perform system identification on soft robots due to their underactuated, high-dimensional dynamics. In this work, we present a data-driven modeling framework, based on geometric mechanics (also known as gauge theory)…

Simulating trajectories of multi-particle systems on complex energy landscapes is a central task in molecular dynamics (MD) and drug discovery, but remains challenging at scale due to computationally expensive and long simulations. Previous…

Unfolding is an important procedure in particle physics experiments which corrects for detector effects and provides differential cross section measurements that can be used for a number of downstream tasks, such as extracting fundamental…

We present a method to numerically obtain low-energy effective models based on a unitary transformation of the ground state. The algorithm finds a unitary circuit that transforms the ground state of the original model to a projected…

We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (i) a rewriting of the Hamiltonian into positive semidefinite form, (ii) the construction of a many-electron ground…