相关论文: Effective potential analytic continuation approach…

A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…

The success of adiabatic quantum computation (AQC) depends crucially on the ability to maintain the quantum computer in the ground state of the evolution Hamiltonian. The computation process has to be sufficiently slow as restricted by the…

Canonical Correlation Analysis (CCA) is a linear representation learning method that seeks maximally correlated variables in multi-view data. Non-linear CCA extends this notion to a broader family of transformations, which are more powerful…

Probabilistic error cancellation (PEC) is a leading quantum error mitigation method that provides an unbiased estimate, although it is known to have a large sampling overhead. In this work, we propose a new method to perform PEC, which…

In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…

We establish efficient algorithms for weakly-interacting quantum spin systems at arbitrary temperature. In particular, we obtain a fully polynomial-time approximation scheme for the partition function and an efficient approximate sampling…

We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…

Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…

One of the key hallmarks of dense active matter in the liquid, supercooled, and solid phases is so-called equal-time velocity correlations. Crucially, these correlations can emerge spontaneously, i.e., they require no explicit alignment…

Algorithmic Cooling (AC) of spins applies entropy manipulation algorithms in open spin-systems in order to cool spins far beyond Shannon's entropy bound. AC of nuclear spins was demonstrated experimentally, and may contribute to nuclear…

Algorithmic cooling shows that it is possible to locally reduce the entropy of a qubit belonging to an isolated ensemble such as nuclear spins in molecules or nitrogen-vacancy centers in diamonds. In the same physical setting, we introduce…

Dynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic…

We develop a novel EDMD-type algorithm that captures the spectrum of the Koopman operator defined on a reproducing kernel Hilbert space of analytic functions. This method, which we call analytic EDMD, relies on an orthogonal projection on…

In thermal equilibrium, the fluctuation-dissipation theorem relates the linear response and correlation functions in a model and observable independent fashion. Out of equilibrium, these relations still hold if the equilibrium temperature…

We have calculated the correlation energy of the homogeneous electron gas (HEG) and the dissociation energy curves of molecules with covalent bonds from a novel implementation of the adiabatic connection fluctuation dissipation (ACFD)…

We develop a highly efficient method to numerically simulate thermal fluctuations and correlations in non-relativistic continuous bosonic one-dimensional systems. We start by noticing the equivalence of their description through the…

We present a general method based on nonlinear response theory to obtain effective interactions between ions in an electron gas which can also be applied to other systems where an adiabatic separation of time-scales is possible. Nonlinear…

We develop a highly efficient method to numerically simulate thermal fluctuations and correlations in non-relativistic continuous bosonic one-dimensional systems. The method is suitable for arbitrary local interactions as long as the system…

We advance a novel method for the finite-temperature effective action for nonequilibrium quantum fields and find the QED effective action in time-dependent electric fields, where charged pairs evolve out of equilibrium. The imaginary part…

In some quantum chemical applications, the potential models are linear combination of single exactly solvable potentials. This is the case equivalent of the Stark effect for a charged harmonic oscillator (HO) in a uniform electric field of…