Related papers: Molecular Structure Optimization based on Electron…
The phase estimation algorithm is a powerful quantum algorithm with applications in cryptography, number theory, and simulation of quantum systems. We use this algorithm to simulate the time evolution of a system of two spin-1/2 particles…
All-atom and coarse-grained molecular dynamics are two widely used computational tools to study the conformational states of proteins. Yet, these two simulation methods suffer from the fact that without access to supercomputing resources,…
We develop a new formalism to treat nuclear many-body systems using bare nucleon-nucleon interaction. It has become evident that the tensor interaction plays important role in nuclear many-body systems due to the role of the pion in…
Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
Particle-in-cell merging algorithms aim to resample dynamically the six-dimensional phase space occupied by particles without distorting substantially the physical description of the system. Whereas various approaches have been proposed in…
In pre-Born-Oppenheimer (pre-BO) theory a molecule is considered as a quantum system as a whole, including the electrons and the atomic nuclei on the same footing. This approach is fundamentally different from the traditional quantum…
We present a novel scheme for nuclear structure calculations based on realistic nucleon-nucleon potentials. The essential ingredient is the explicit treatment of the dominant interaction-induced correlations by means of the Unitary…
We present a novel machine learning approach to understanding conformation dynamics of biomolecules. The approach combines kernel-based techniques that are popular in the machine learning community with transfer operator theory for…
We formulate a method for incorporating quantum fluctuations into molecular- dynamics simulations of many-body systems, such as those employed for energetic nuclear collision processes. Based on Fermi's Golden Rule, we allow spontaneous…
A dynamical quark model of hadron and nucleus structure is proposed. In the frame of the model, called the Strongly Correlated Quark Model, quarks and nucleons inside nuclei are arranged in a crystal--like structure.
Ab initio methods for electronic structure of molecules have reached a satisfactory accuracy for calculation of static properties, but remain too expensive for quantum dynamical calculations. We propose an efficient semiclassical method for…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
Co-optimizing mRNA sequences for both codon optimality and secondary structure is crucial for producing stable and efficacious mRNA therapeutics. Codon optimization, which adjusts nucleotide sequences to enhance translational efficiency,…
Conventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical for all but the smallest chemical…
Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…
A New theoretical formalism for the optimal quantum control has been presented. The approach stems from the consideration of describing the time-dependent quantum system in terms of the real physical observables, viz., the probability…
We study a partially ionized hydrogen plasma by means of quantum molecular dynamics, which is based on wave packets. We introduce a new model which distinguishes between free and bound electrons. The free electrons are modelled as Gaussian…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…