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We study the bond-alternating Heisenberg model using the finite-size density-matrix renormalization group (DMRG) technique and analytical arguments based on the matrix product state, where we pay particular attention to the…
We develop an efficient method to perform density matrix renormalization group simulations of the SU(N) Heisenberg chain with open boundary conditions taking full advantage of the SU(N) symmetry of the problem. This method is an extension…
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational character of excited states. As such, one needs a multi-state…
Density tempering (also called density annealing) is a sequential Monte Carlo approach to Bayesian inference for general state models; it is an alternative to Markov chain Monte Carlo. When applied to state space models, it moves a…
We present a new implementation of the driven similarity renormalization group (DSRG) based on a density matrix renormalization group (DMRG) reference. The explicit build of high-order reduced density matrices is avoided by forming…
Accurate simulations of a condensed system of ions or polar molecules are concerned with proper handlings of the involved electrostatics. For such a Coulomb system at a charged planar interface, the Coulomb interaction averaged over the…
Coupled partial differential equations defined on domains with different dimensionality are usually called mixed dimensional PDEs. We address mixed dimensional PDEs on three-dimensional (3D) and one-dimensional domains, giving rise to a…
We present a new stochastic extended Lagrangian solution to charge equilibration that eliminates self-consistent field (SCF) calculations, eliminating the computational bottleneck in solving the many-body solution with standard SCF solvers.…
A high precision determination of the strong coupling constant in the MS-bar scheme at the Z-mass scale, using low energy quantities, namely pion/kaon decay constants and masses, as experimental input is presented. The computation employs…
In this paper, the average density of states (ADOS) with a binary alloy disorder in disordered graphene systems are calculated based on the recursion method. We observe an obvious resonant peak caused by interactions with surrounding…
We set up an effective field theory formulation for the renormalization flow of matrix product states (MPS) with finite bond dimension, focusing on systems exhibiting finite-entanglement scaling close to a conformally invariant critical…
An active space variational calculation of the 2-electron reduced density matrix (2-RDM) is derived and implemented where the active orbitals are correlated within the pair approximation. The pair approximation considers only doubly…
Metasurfaces based on gap surface-plasmon resonators allow one to arbitrarily control the phase, amplitude and polarization of reflected light with high efficiency. However, the performance of densely-packed metasurfaces is reduced, often…
A new density matrix renormalisation group (DMRG) approach is presented for quantum systems of two spatial dimensions. In particular, it is shown that it is possible to create a multi-chain-type 2D DMRG approach which utilises previously…
The Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlation effects. However, capturing the full scope of electronic…
Rotating-wave approximation and its validity in multi-state quantum systems are studied through analytic approach. Their applicability is also verified from the viewpoint of generic states by the use of direct numerical integrations of the…
We investigate the strong-coupling regime of the stationary Kardar-Parisi-Zhang equation for interfaces growing on a substrate of dimension d=1, 2, and 3 using a nonperturbative renormalization group (NPRG) approach. We compute critical…
While the simplest quantum Hall plateaus, such as the $\nu = 1/3$ state in GaAs, can be conveniently analyzed by assuming only a single active Landau level participates, for many phases the spin, valley, bilayer, subband, or higher Landau…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
Markov state models (MSMs)---or discrete-time master equation models---are a powerful way of modeling the structure and function of molecular systems like proteins. Unfortunately, MSMs with sufficiently many states to make a quantitative…