Publications by Venkat Kapil | EPFL Graph Search

Related publications (16)

A complete description of thermodynamic stabilities of molecular crystals

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy differenc ...

National Academy of Sciences2022

Nuclear Quantum Effects: Fast and Accurate

Venkat Kapil

Atomistic simulations are a bottom up approach that predict properties of materials by modelling the quantum mechanical behaviour of all electrons and nuclei present in a system. These simulations, however, routinely assume nuclei to be classical particles ...

EPFL2020

Importance of Nuclear Quantum Effects for NMR Crystallography

Michele Ceriotti, Venkat Kapil, Edgar Albert Engel

The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima in the potential ...

AMER CHEMICAL SOC2021

Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)

Michele Ceriotti, Venkat Kapil

Imaginary time path-integral (PI) simulations that account for nuclear quantum effects (NQE) beyond the harmonic approximation are increasingly employed together with modern electronic-structure calculations. Existing PI methods are applicable to molecules ...

AMER CHEMICAL SOC2020

Hydrogen dynamics in solid formic acid: insights from simulations with quantum colored-noise thermostats

Venkat Kapil

With an increase of computational capabilities, ab initio molecular dynamics becomes the natural choice for exploring the nuclear dynamics of solids. As based on classical mechanics, the validity of this approach is, in-principle, limited to the high-T reg ...

IOP PUBLISHING LTD2018

Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

Michele Ceriotti, Venkat Kapil

Metal–organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold pose a considerable challenge ...

2019

i-PI 2.0: A universal force engine for advanced molecular simulations

Michele Ceriotti, Anne-Clémence Corminboeuf, David Mark Wilkins, Bingqing Cheng, Venkat Kapil, Mariana Rossi Carvalho, Riccardo Petraglia, Benjamin Aaron Helfrecht, Robert Horst Meissner

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

ELSEVIER SCIENCE BV2019

Uncertainty estimation for molecular dynamics and sampling

Yongbin Zhuang, Michele Ceriotti, Kevin Rossi, Venkat Kapil, Federico Grasselli, Giulio Imbalzano, Edgar Albert Engel

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

2021

Barely porous organic cages for hydrogen isotope separation

Michele Ceriotti, Venkat Kapil, Sanggyu Chong

The separation of hydrogen isotopes for applications such as nuclear fusion is a major challenge. Current technologies are energy intensive and inefficient. Nanoporous materials have the potential to separate hydrogen isotopes by kinetic quantum sieving, b ...

American Association for the Advancement of Science2019

Assessment of Approximate Methods for Anharmonic Free Energies

Michele Ceriotti, Venkat Kapil, Mariana Rossi Carvalho, Edgar Albert Engel

Quantitative evaluation of the thermodynamic properties of materials—most notably their stability, as measured by the free energy—must take into account the role of thermal and zero-point energy fluctuations. While these effects can easily be estimated wit ...

2019

Simulating the ghost: quantum dynamics of the solvated electron

Michele Ceriotti, Venkat Kapil, Piero Gasparotto, Jinggang Lan

The nature of the bulk hydrated electron has been a challenge for both experiment and theory due to its short lifetime and high reactivity, and the need for a high-level of electronic structure theory to achieve predictive accuracy. The lack of a classical ...

Nature Research2021

Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective

Venkat Kapil

Thermal engineering of metal-organic frameworks for adsorption-based applications is very topical in view of their industrial potential, in particular, since heat management and thermal stability have been identified as important obstacles. Hence, a fundam ...

AMER CHEMICAL SOC2019

Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats

Michele Ceriotti, David Mark Wilkins, Venkat Kapil, Jinggang Lan

The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires computationally demanding path integral techniques. Considerable success has been ...

2020

High order path integrals made easy

Michele Ceriotti, Venkat Kapil

The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the system. Many approa ...

American Institute of Physics2016

Anisotropy of the Proton Momentum Distribution in Water

Michele Ceriotti, Venkat Kapil

2018

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

Michele Ceriotti, Venkat Kapil, Mariana Rossi Carvalho

American Institute of Physics2018