Related papers: Effective potential analytic continuation approach…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
A simple pedagogical introduction to the effective action method of quantum field theory is given at a level suitable for beginning postgraduate students. It is shown how to obtain the effective potential at zero temperature from a…
This paper presents the Relaxed Continuous-Time Actor-critic (RCTAC) algorithm, a method for finding the nearly optimal policy for nonlinear continuous-time (CT) systems with known dynamics and infinite horizon, such as the path-tracking…
Imaginary-time path integral (PI) is a rigorous tool to treat nuclear quantum effects in static properties. However, with its high computational demand, it is crucial to devise precise estimators. We introduce generalized PI estimators for…
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities,…
Quantum optimization, a key application of quantum computing, has traditionally been stymied by the linearly increasing complexity of gradient calculations with an increasing number of parameters. This work bridges the gap between Koopman…
We present a detailed study of the Equilibriumlike invaded cluster algorithm (EIC), recently proposed as an extension of the invaded cluster (IC) algorithm, designed to drive the system to criticality while still preserving the equilibrium…
Simulating the full dynamics of a quantum field theory over a wide range of energies requires exceptionally large quantum computing resources. Yet for many observables in particle physics, perturbative techniques are sufficient to…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…
It has been argued by Grigoriev and Rubakov that one can simulate real time processes involving baryon number non-conservation at high temperature using real time evolution of classical equations, and summing over initial conditions with a…
We propose ECPv2, a scalable and theoretically grounded algorithm for global optimization of Lipschitz-continuous functions with unknown Lipschitz constants. Building on the Every Call is Precious (ECP) framework, which ensures that each…
The integration of renewable energy into electricity markets poses significant challenges to price stability and increases the complexity of market operations. Accurate and reliable electricity price forecasting is crucial for effective…
Our ability to calculate rates of biochemical processes using molecular dynamics simulations is severely limited by the fact that the time scales for reactions, or changes in conformational state, scale exponentially with the relevant…
Numerical heating in particle-in-cell (PIC) codes currently precludes the accurate simulation of cold, relativistic plasma over long periods, severely limiting their applications in astrophysical environments. We present a spatially…
A quantum field-theoretical model which describes spatially non-homogeneous one-dimensional non-relativistic repulsive Bose gas in an external harmonic potential is considered. We calculate the two-point thermal correlation function of the…
The calculation of quantum canonical time correlation functions is considered in this paper. Transport properties, such as diffusion and reaction rate coefficients, can be determined from time integrals of these correlation functions.…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
Existing measures of bipartite nonclassical correlation that is typically characterized by nonvanishing nonlocalizable information under the zero-way CLOCC protocol are expensive in computational cost. We define and evaluate economical…