相关论文: Overcoming positivity violations for density matri…

We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…

The key for realizing fault-tolerant quantum computation lies in maintaining the coherence of all qubits so that high-fidelity and robust quantum manipulations on them can be achieved. One of the promising approaches is to use geometric…

We explore the effect of inhomogeneity on electronic properties of the two-dimensional Hubbard model on a square lattice using dynamical mean-field theory (DMFT). The inhomogeneity is introduced via modulated lattice hopping such that in…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

We use high resolution numerical simulations to investigate the adiabatic contraction of dark matter halos with a Hernquist density profile. We test the response of the halos to the growth of additional axisymmetric disk potentials with…

As shown in previous work, in some cases closed quantum systems exhibit a non-conventional trade-off in performance and robustness in the sense that controllers with the highest fidelity can also provide the best robustness to parameter…

Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature of these systems is the presence of two very distinct interactions scales…

Coarse-grained modeling of dynamics on vicinal surfaces concentrates on the diffusion of adatoms on terraces with boundary conditions at sharp steps, as first studied by Burton, Cabrera and Frank (BCF). Recent electromigration experiments…

Spin-density-functional theory (SDFT) is the most widely implemented and applied formulation of density-functional theory. However, it is still finding novel applications, and occasionally encounters unexpected problems. In this paper we…

Symmetry breaking has been a central theme in classifying quantum phases and phase transitions. Recently, this concept has been extended to the mixed states of open systems, attracting considerable attention due to the emergence of novel…

Learning-based hashing algorithms are ``hot topics" because they can greatly increase the scale at which existing methods operate. In this paper, we propose a new learning-based hashing method called ``fast supervised discrete hashing"…

We present a novel method, which we call dual minima hopping method (DMHM), that allows us to find the global minimum of the potential energy surface (PES) within density functional theory for systems where a fast but less accurate…

To increase the predictivity of the Minimal Supersymmetric Standard Model (MSSM), one needs to go to an underlying, more fundamental theory, where at least some of the many MSSM parameters can be determined by symmetries or by dynamics.…

Recently, it has been shown that while asperity models show correctly qualitative features of rough contact problems (linearity in area-load, negative exponential dependence of load on separation which means also linearity of stiffness with…

We provide a description of interacting quantum fields in terms of density matrices for any occupation numbers in Fock space in a momentum basis. As a simple example, we focus on a real scalar field interacting with another real scalar…

This paper presents a Bayesian framework for manipulating mesh surfaces with the aim of improving the positional integrity of the geological boundaries that they seek to represent. The assumption is that these surfaces, created initially…

A class of surface hopping algorithms is studied comparing two recent Landau-Zener (LZ) formulas for the probability of nonadiabatic transitions. One of the formulas requires a diabatic representation of the potential matrix while the other…

In multiple testing problems, where a large number of hypotheses are tested simultaneously, false discovery rate (FDR) control can be achieved with the well-known Benjamini-Hochberg procedure, which adapts to the amount of signal present in…

In this paper, we propose a method for density-based clustering in high-dimensional spaces that combines Locality-Sensitive Hashing (LSH) with the Quick Shift algorithm. The Quick Shift algorithm, known for its hierarchical clustering…

We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently developed INAQS package to interface between an elementary…