Related papers: Quantitative evaluation of nuclear quantum effects…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
A realistic theory of the quantum paraelectric - ferroelectric transition is presented, involving parameters determined from band calculations and a renormalization group treatment of critical fluctuations. The effects of reduced…
A precise analysis of point defects in solids requires accurate molecular dynamics (MD) simulations of large-scale systems. However, ab initio MD simulations based on density functional theory (DFT) incur high computational cost, while…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
In this article, we focus on two toy models : the Curie-Weiss model and the system of $N$ particles in linear interactions in a double well confining potential. Both models, which have been extensively studied, describe a large system of…
The Nambu-Jona-Lasinio (NJL) model has been widely studied for investigating the chiral phase structure of strongly interacting matter. The study of the thermodynamics of field theories within the framework of Lattice Field Theory is…
Quantum Phase Transition (QPT) is a phase transition between different quantum states by adjusting some control parameters. Based on the Principle of Hamilton Dynamics (PHD) and the Principle of Lagrangian Dynamics (PLD), a general QPT…
With the Lipkin-Meshkov-Glick (LMG) model as an illustration, we construct a thermodynamic cycle composed of two isothermal processes and two isomagnetic field processes and study the thermodynamic performance of this cycle accompanied by…
Quantum phase transitions (QPTs) are usually associated with many-body systems with large degrees of freedom approaching the thermodynamic limit. In such systems, the many-body ground state shows abrupt changes at zero temperature when the…
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…
The QCD phase diagram in the temperature versus quark chemical potential plane is studied in the presence of a magnetic field, using the linear sigma model coupled to quarks. It is shown that the decrease of the couplings with increasing…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
A Path Integral Monte Carlo method is used to investigate the thermodynamics of nuclear like systems. Systems composed of bosons or fermions interracting via a Lennard-Jones potential with periodic boundary conditions were simulated and the…
Heat transfer involving phase change is computationally intensive due to moving phase boundaries, nonlinear computations, and time step restrictions. This paper presents a quantum lattice Boltzmann method (QLBM) for simulating heat transfer…
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating selected nuclei…
We present Q-AMOEBA (CF), an enhanced version of the Q-AMOEBA polarizable model that integrates a geometry-dependent charge flux (CF) term while designed for an explicit treatment of nuclear quantum effects (NQE). The inclusion of CF…
Quantum phase transitions (QPTs) involve transformations between different states of matter that are driven by quantum fluctuations. These fluctuations play a dominant role in the quantum critical region surrounding the transition point,…
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
Despite the inherently quantum mechanical nature of hydrogen bonding, it is unclear how nuclear quantum effects (NQEs) alter the strengths of hydrogen bonds. With this in mind, we use ab initio path integral molecular dynamics to determine…