相关论文: Simple CVM-based approximations for the configurat…
Fractional dissipation is a powerful tool to study non-local physical phenomena such as damping models. The design of geometric, in particular, variational integrators for the numerical simulation of such systems relies on a variational…
Configurational entropy is an important factor in the free energy change of many macromolecular recognition and binding processes, and has been intensively studied. Despite great progresses that have been made, the global sampling remains…
We employ the chiral nucleon-nucleon potential derived using the method of unitary transformation up to next-to-next-to-leading order (NNLO) to study bound and scattering states in the two-nucleon system. The predicted partial wave phase…
Using large deviation theory and principles of stochastic optimal control, we show that rare molecular dynamics trajectories conditioned on assembling a specific target structure encode a set of interactions and external forces that lead to…
Entropy notions for $\varepsilon$-incremental practical stability and incremental stability of deterministic nonlinear systems under disturbances are introduced. The entropy notions are constructed via a set of points in state space which…
We give a general formula for the relative entropy between the vacuum state and a coherent state, that is a state obtained by applying an exponentiated stress energy tensor to the vacuum of a chiral conformal field theory on the lightray.…
A new strategy is proposed for building easy to interpret predictive models in the context of a high-dimensional dataset, with a large number of highly correlated explanatory variables. The strategy is based on a first step of variables…
A charge conserving approximation scheme determining the excitations of crystalline solids is proposed. Like other such approximations, it relies on "downfolding" of the original microscopic model to a simpler electronic model on the…
We employ the $\Phi-$ derivable approach to many particle systems with strong correlations that can lead to the formation of bound states (clusters) of different size. We define a generic form of $\Phi-$ functionals that is fully equivalent…
We demonstrate that $V^{N-M}$ approximation is a good starting point for the configuration interaction calculations for many-electron atoms and ions. $N$ is the total number of electrons in the neutral atom, $M$ is the number of valence…
We introduce a simplified method to model the interatomic interactions of high entropy alloys based on a lookup table of cluster energies. These interactions are employed in replica exchange Monte Carlo simulations with histogram analysis…
We propose a variational quantum algorithm for estimating microcanonical expectation values in models obeying the eigenstate thermalization hypothesis. Using a relaxed criterion for convergence of the variational optimization loop, the…
We present a systematically-improvable approach to core excitations in variational Monte Carlo. Building on recent work in excited-state-specific Monte Carlo, we show how a straightforward protocol, starting from a quantum chemistry guess,…
L-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculations that make use of the core-valence separation (CVS)…
A computational model is presented to calculate the ground state energy of neutral and charged excitons confined in semiconductor quantum dots. The model is based on the variational Quantum Monte Carlo method and effective mass…
The advantage of using a Discrete Variable Representation (DVR) is that the Hamiltonian of two interacting particles can be constructed in a very simple form. However the DVR Hamiltonian is approximate and, as a consequence, the results…
The near threshold expansion of generalized sunset-type (water melon) diagrams with arbitrary masses is constructed by using a configuration space technique. We present analytical expressions for the expansion of the spectral density near…
We study the famous example of weakly first order phase transitions in the 1+1D quantum Q-state Potts model at Q>4. We numerically show that these weakly first order transitions have approximately conformal invariance. Specifically, we find…
We develop flexible methods of deriving variational inference for models with complex latent variable structure. By splitting the variables in these models into "global" parameters and "local" latent variables, we define a class of…
We calculate the configurational entropy S_conf for the SPC/E model of water for state points covering a large region of the (T,rho) plane. We find that (i) the (T,rho) dependence of S_conf correlates with the diffusion constant and (ii)…