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We describe the ground state of a gas of bosonic atoms with two coherently coupled internal levels in a deep optical lattice in a one dimensional geometry. In the single-band approximation this system is described by a Bose-Hubbard…
Hybrid quantum mechanics / molecular mechanics (QM/MM) models successfully describe the properties of biological macromolecules. However, most QM/MM methodologies are constrained to unrealistic gas phase models, thus limiting their…
In low-temperature high-density plasmas quantum effects of the electrons are becoming increasingly important. This requires the development of new theoretical and computational tools. Quantum Monte Carlo methods are among the most…
The thermodynamic properties of bosons moving in a harmonic trap in an arbitrary number of dimensions are investigated in the grand canonical, canonical and microcanonical ensembles by applying combinatorial techniques developed earlier in…
We present a novel and open-source implementation of the worm algorithm, which is an algorithm to simulate Bose-Hubbard and sign-positive spin models using a path integral representation of the partition function. The code can deal with…
Computer simulations of many-body quantum dynamics of indistinguishable particles is a challenging task for computational physics. In this paper we demonstrate that the method of coupled coherent states (CCS) developed previously for…
We show that ultracold atoms can be controlled in multi-band optical lattices through spatially periodic Raman pulses for investigation of a class of strongly correlated physics related to the Kondo problem. The underlying dynamics of this…
Many useful properties of dilute Bose gases at ultra-low temperature are predicted precisely by the (mean-field) product-state Ansatz, in which all particles are in the same quantum state. Yet, in situations where particle-particle…
In this work, we explore various relevant aspects of the Smoothed Particle Hydrodynamics regarding Burger's equation. The stability, precision, and efficiency of the algorithm are investigated in terms of different implementations. In…
Towards the efficient simulation of near-term quantum devices using tensor network states, we introduce an improved real-space parallelizable matrix-product state (MPS) compression method. This method enables efficient compression of all…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
This work develops advanced numerical methods for free-surface simulations of polymer mixing processes, integrating a Volume of Fluid (VOF) interface-capturing approach with a non-conforming Immersed Boundary (IB) method to model two-phase…
How to characterize topological quantum phases is a fundamental issue in the broad field of topological matter. From a dimension reduction approach, we propose the concept of high-order band inversion surfaces (BISs) which enable the…
A path-integral representation for the kernel of the evolution operator of general Hamiltonian systems is reviewed. We study the models with bosonic and fermionic degrees of freedom. A general scheme for introducing boundary conditions in…
We report our findings on quantum phase transitions in cold bosonic atoms in a one dimensional optical lattice using the finite size density matrix renormalization group method in the framework of the extended Bose-Hubbard model. We…
Characterizing quantum many-body phase structure is a major goal for quantum simulation. Here, we employ an unsupervised learning approach based on diffusion maps to learn phase transitions in bosonic lattice systems described by…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
Explicit structure-preserving geometric Particle-in-Cell (PIC) algorithm in curvilinear orthogonal coordinate systems is developed. The work reported represents a further development of the structure-preserving geometric PIC algorithm…
Common time-explicit numerical methods for kinetic simulations of plasmas in the low-collisions limit fall into two classes of algorithms: momentum conserving and energy conserving. Each has certain drawbacks. The PIC algorithm does not…
This paper introduces the scaled boundary cubature (SBC) scheme for accurate and efficient integration of functions over polygons and two-dimensional regions bounded by parametric curves. Over two-dimensional domains, the SBC method reduces…