相关论文: Fast Semistochastic Heat-Bath Configuration Intera…
Quantum chemistry and condensed matter physics are among the most promising applications of quantum computers. Further, estimating properties of a material is crucial to evaluate its industrial applications. To investigate charge…
Dissipative particle dynamics is a widely used mesoscale technique for the simulation of hydrodynamics (as well as immersed particles) utilizing coarse-grained molecular dynamics. While the method is capable of describing any fluid, the…
An efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in coordinate descent full configuration interaction~(CDFCI) to a…
A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space (GAS) approach is used to partition large…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…
In this work we propose a new numerical approach to distinguish between regular and chaotic orbits in Hamiltonian systems, based on the simultaneous integration of both the orbit and the deviation vectors using a symplectic scheme, hereby…
In the Ermak-McCammon algorithm for Brownian Dynamics, the hydrodynamic interactions (HI) between N spherical particles are described by a 3N x 3N diffusion tensor. This tensor has to be factorized at each timestep with a runtime of O(N^3),…
We address a keystone problem for the progress of phononics: the proposal of efficient thermal diodes. Aiming the disclosure of an easy itinerary for the building of a heat rectifier, we investigate unsophisticated systems linked to simple…
In recent years, an increasing attention has been paid to quantum heterostructures with tailored functionalities, such as heterojunctions and quantum matematerials, in which quantum dynamics of electrons can be described by the…
The multiconfiguration methods are widely used by quantum physicists and chemists for numerical approximation of the many electron Schr\"odinger equation. Recently, first mathematically rigorous results were obtained on the time-dependent…
This work introduces novel numerical algorithms for computational quantum mechanics, grounded in a representation of the Laplace operator -- frequently used to model kinetic energy in quantum systems -- via the heat semigroup. The key…
Both the power-dissipation and cost of massive multiple-input multiple-output (mMIMO) systems may be substantially reduced by using low-resolution analog-to-digital converters (LADCs) at the receivers. However, both the coarse quantization…
We give a thorough analysis of the convergence properties of the configuration-interaction method as applied to parabolic quantum dots among other systems, including \emph{a priori} error estimates. The method converges slowly in general,…
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
Building on recent results for adiabatic gauge potentials, we propose a variational approach for computing the generator of Schrieffer-Wolff transformations. These transformations consist of block diagonalizing a Hamiltonian through a…
We consider the problem of finding the energy minimum of a complex quantum Hamiltonian by employing a non-Markovian bath prepared in a low energy state. The energy minimization problem is thus turned into a thermodynamic cooling protocol in…
A novel symplectic algorithm is proposed to solve the Maxwell-Schr\"odinger (M-S) system for investigating light-matter interaction. Using the fourth-order symplectic integration and fourth-order collocated differences,…
The dissipative quantum dynamics of an anharmonic oscillator coupled to a bath is studied with the purpose of elucidating the differences between the relaxation to a spin bath and to a harmonic bath. Converged results are obtained for the…
We perform a theoretical study of composite superconducting qubit systems for the case of a coupled qubit configuration based on a hybrid qubit circuit made of both charge and phase qubits, which are coupled via a sigma(x)xsigma(z)…