Related papers: Efficient methods and practical guidelines for sim…
In this work, a path integral Car-Parrinello molecular dynamics simulation of liquid water is performed. It is found that the inclusion of nuclear quantum effects systematically improves the agreement of first principles simulations of…
We derive a novel efficient scheme to measure the rate constant of transitions between stable states separated by high free energy barriers in a complex environment within the framework of transition path sampling. The method is based on…
The imaginary-time path integral representation of the canonical partition function of a quantum system and non-equilibrium work fluctuation relations are combined to yield methods for computing free energy differences in quantum systems…
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…
The kinetic isotope effect (KIE) is essential in various chemical applications from reaction mechanism studies to tritium removal from water. Traditional KIE evaluation relies on experimental measurements or computational approaches like…
A kink-based path integral method, previously applied to atomic systems, is modified and used to study molecular systems. The method allows the simultaneous evolution of atomic and electronic degrees of freedom. Results for CH$_4 $, NH$_3…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
We present an accurate ab initio method of calculating transition energies and isotope shifts in the 3d-transition metals. It extends previous work that combines the configuration-interaction calculation with many-body perturbation theory…
Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to…
A quantum dissipation theory is formulated in terms of hierarchically coupled equations of motion for an arbitrary electronic system coupled with grand canonical Fermion bath ensembles. The theoretical construction starts with the…
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…
The phase diagram of natural neon has been calculated for temperatures in the range 17-50 K and pressures between 0.01 and 2000 bar. The phase coexistence between solid, liquid, and gas phases has been determined by the calculation of the…
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to standard equilibrium thermodynamic integration methods and…
In many situations, one can approximate the behavior of a quantum system, i.e. a wave function subject to a partial differential equation, by effective classical equations which are ordinary differential equations. A general method and…
Quantum algorithms are touted as a way around some classically intractable problems such as the simulation of quantum mechanics. At the end of all quantum algorithms is a quantum measurement whereby classical data is extracted and utilized.…
The phase shift rules enable the estimation of the derivative of a quantum state with respect to phase parameters, providing valuable insights into the behavior and dynamics of quantum systems. This capability is essential in quantum…
We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…
Understanding dissipative and decohering processes is fundamental to the study of quantum systems. An accurate and generic method for investigating these processes is to simulate both the system and environment, which, however, is…
In quantum theory, the inescapable interaction between a system and its surroundings would lead to a loss of coherence and leakage of information into the environment. An effective approach to retain the quantum characteristics of the…
Over the past decades, atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive thanks to the development of accurate and efficient techniques that describe the quantum mechanical…